1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C31H40ClN7O — CID 177376689

IUPAC1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)c(C)cc4[nH]ccc24)C3)C[C@H]1C
InChIInChI=1S/C31H40ClN7O/c1-7-27(40)39-11-10-37(15-20(39)4)30-24-12-18(2)23(28-22-8-9-33-25(22)13-19(3)29(28)32)14-26(24)34-31(35-30)38-16-21(17-38)36(5)6/h7-9,13,18,20-21,23,33H,1,10-12,14-17H2,2-6H3/t18-,20-,23-/m1/s1
InChIKeyKLBIFWNYWTXKPA-KKLQWCBXSA-N
MW562.16 g/mol
LogP4.41
Rot. Bonds5

About 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 177376689) has the molecular formula C31H40ClN7O and a molecular weight of 562.16 g/mol. Its IUPAC name is 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID177376689
Molecular FormulaC31H40ClN7O
Molecular Weight562.16 g/mol
Exact Mass561.30
IUPAC Name1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)c(C)cc4[nH]ccc24)C3)C[C@H]1C
InChIInChI=1S/C31H40ClN7O/c1-7-27(40)39-11-10-37(15-20(39)4)30-24-12-18(2)23(28-22-8-9-33-25(22)13-19(3)29(28)32)14-26(24)34-31(35-30)38-16-21(17-38)36(5)6/h7-9,13,18,20-21,23,33H,1,10-12,14-17H2,2-6H3/t18-,20-,23-/m1/s1
InChIKeyKLBIFWNYWTXKPA-KKLQWCBXSA-N
XLogP4.41
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.16
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 177376689) is 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)c(C)cc4[nH]ccc24)C3)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is KLBIFWNYWTXKPA-KKLQWCBXSA-N. The full InChI is InChI=1S/C31H40ClN7O/c1-7-27(40)39-11-10-37(15-20(39)4)30-24-12-18(2)23(28-22-8-9-33-25(22)13-19(3)29(28)32)14-26(24)34-31(35-30)38-16-21(17-38)36(5)6/h7-9,13,18,20-21,23,33H,1,10-12,14-17H2,2-6H3/t18-,20-,23-/m1/s1.
What are the key properties of 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 562.16 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177376689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).