1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C104H116F3N21O6 — CID 159243791

About 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159243791) has the molecular formula C104H116F3N21O6 and a molecular weight of 1813.21 g/mol. Its IUPAC name is 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159243791
• Molecular Formula: C104H116F3N21O6
• Molecular Weight: 1813.21 g/mol
• Exact Mass: 1811.94
• IUPAC Name: 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ccnc3c2CCC(c2c(C(F)(F)F)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(N3CC(CN(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2ncnc3c2CC[C@@H](c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2ncnc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C30H40N8O.2C25H26N4O2.C24H24F3N5O/c1-6-27(39)36-9-11-37(12-10-36)29-23-13-20(3)22(28-19(2)7-8-25-24(28)15-31-34-25)14-26(23)32-30(33-29)38-17-21(18-38)16-35(4)5;2*1-2-24(31)28-9-11-29(12-10-28)25-21-8-7-18(14-23(21)26-16-27-25)22-15-19(30)13-17-5-3-4-6-20(17)22;1-2-22(33)32-11-9-31(10-12-32)21-7-8-28-20-13-15(3-4-16(20)21)23-17-14-29-30-19(17)6-5-18(23)24(25,26)27/h6-8,15,20-22H,1,9-14,16-18H2,2-5H3,(H,31,34);2*2-6,13,15-16,18,30H,1,7-12,14H2;2,5-8,14-15H,1,3-4,9-13H2,(H,29,30)/t20-,22-;2*18-;/m110./s1
• InChIKey: KUKRAOHAXAUELD-NECGPLOFSA-N
• XLogP: 13.98
• TPSA: 288.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.21
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 159243791) is 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccnc3c2CCC(c2c(C(F)(F)F)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(N3CC(CN(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2ncnc3c2CC[C@@H](c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2ncnc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KUKRAOHAXAUELD-NECGPLOFSA-N. The full InChI is InChI=1S/C30H40N8O.2C25H26N4O2.C24H24F3N5O/c1-6-27(39)36-9-11-37(12-10-36)29-23-13-20(3)22(28-19(2)7-8-25-24(28)15-31-34-25)14-26(23)32-30(33-29)38-17-21(18-38)16-35(4)5;2*1-2-24(31)28-9-11-29(12-10-28)25-21-8-7-18(14-23(21)26-16-27-25)22-15-19(30)13-17-5-3-4-6-20(17)22;1-2-22(33)32-11-9-31(10-12-32)21-7-8-28-20-13-15(3-4-16(20)21)23-17-14-29-30-19(17)6-5-18(23)24(25,26)27/h6-8,15,20-22H,1,9-14,16-18H2,2-5H3,(H,31,34);2*2-6,13,15-16,18,30H,1,7-12,14H2;2,5-8,14-15H,1,3-4,9-13H2,(H,29,30)/t20-,22-;2*18-;/m110./s1.

What are the key properties of 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1813.21 g/mol, XLogP of 13.98, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6R,7R)-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[(7R)-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[5-(trifluoromethyl)-1H-indazol-4-yl]-5,6,7,8-tetrahydroquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159243791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).