7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide

C23H22ClN5O — CID 11957078

IUPAC7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide
SMILESCN(C)C(=O)c1nc(-c2cnc3c(c2)CCCC3)nc2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C23H22ClN5O/c1-28(2)23(30)20-19-16-9-8-15(24)11-18(16)29(3)22(19)27-21(26-20)14-10-13-6-4-5-7-17(13)25-12-14/h8-12H,4-7H2,1-3H3
InChIKeyNBJBHCYSMNXKIV-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.42
Rot. Bonds2

About 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide

7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide (PubChem CID 11957078) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide
PubChem CID11957078
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide
SMILESCN(C)C(=O)c1nc(-c2cnc3c(c2)CCCC3)nc2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C23H22ClN5O/c1-28(2)23(30)20-19-16-9-8-15(24)11-18(16)29(3)22(19)27-21(26-20)14-10-13-6-4-5-7-17(13)25-12-14/h8-12H,4-7H2,1-3H3
InChIKeyNBJBHCYSMNXKIV-UHFFFAOYSA-N
XLogP4.42
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide?
The IUPAC name of 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide (CID 11957078) is 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide.
What is the SMILES notation for 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide?
The canonical SMILES for 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide is CN(C)C(=O)c1nc(-c2cnc3c(c2)CCCC3)nc2c1c1ccc(Cl)cc1n2C.
What is the InChIKey of 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide?
The InChIKey is NBJBHCYSMNXKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-28(2)23(30)20-19-16-9-8-15(24)11-18(16)29(3)22(19)27-21(26-20)14-10-13-6-4-5-7-17(13)25-12-14/h8-12H,4-7H2,1-3H3.
What are the key properties of 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide?
7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide is sourced from PubChem (CID 11957078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).