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

C28H35ClN8O — CID 139388566

IUPAC1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-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)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C28H35ClN8O/c1-5-25(38)35-8-10-36(11-9-35)27-20-12-17(2)19(26-21-14-30-33-23(21)7-6-22(26)29)13-24(20)31-28(32-27)37-15-18(16-37)34(3)4/h5-7,14,17-19H,1,8-13,15-16H2,2-4H3,(H,30,33)/t17-,19-/m1/s1
InChIKeyRMBLQIHNCWWEMI-IEBWSBKVSA-N
MW535.10 g/mol
LogP3.11
Rot. Bonds5

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

1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139388566) has the molecular formula C28H35ClN8O and a molecular weight of 535.10 g/mol. Its IUPAC name is 1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139388566
Molecular FormulaC28H35ClN8O
Molecular Weight535.10 g/mol
Exact Mass534.26
IUPAC Name1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-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)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C28H35ClN8O/c1-5-25(38)35-8-10-36(11-9-35)27-20-12-17(2)19(26-21-14-30-33-23(21)7-6-22(26)29)13-24(20)31-28(32-27)37-15-18(16-37)34(3)4/h5-7,14,17-19H,1,8-13,15-16H2,2-4H3,(H,30,33)/t17-,19-/m1/s1
InChIKeyRMBLQIHNCWWEMI-IEBWSBKVSA-N
XLogP3.11
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.10
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139388566) is 1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-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)ccc4[nH]ncc24)C3)CC1.
What is the InChIKey of 1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RMBLQIHNCWWEMI-IEBWSBKVSA-N. The full InChI is InChI=1S/C28H35ClN8O/c1-5-25(38)35-8-10-36(11-9-35)27-20-12-17(2)19(26-21-14-30-33-23(21)7-6-22(26)29)13-24(20)31-28(32-27)37-15-18(16-37)34(3)4/h5-7,14,17-19H,1,8-13,15-16H2,2-4H3,(H,30,33)/t17-,19-/m1/s1.
What are the key properties of 1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 535.10 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139388566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).