N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

C34H33N5O3 — CID 168876256

IUPACN-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(C2CN(c3ccc(C(=O)N4CCOCC4)cc3)C2)n1
InChIInChI=1S/C34H33N5O3/c1-21-6-5-7-22(2)30(21)37-33(40)29-18-27-26-8-3-4-9-28(26)35-32(27)31(36-29)24-19-39(20-24)25-12-10-23(11-13-25)34(41)38-14-16-42-17-15-38/h3-13,18,24,35H,14-17,19-20H2,1-2H3,(H,37,40)
InChIKeyCNACAJYNJNKDLH-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.66
Rot. Bonds5

About N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 168876256) has the molecular formula C34H33N5O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID168876256
Molecular FormulaC34H33N5O3
Molecular Weight559.67 g/mol
Exact Mass559.26
IUPAC NameN-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(C2CN(c3ccc(C(=O)N4CCOCC4)cc3)C2)n1
InChIInChI=1S/C34H33N5O3/c1-21-6-5-7-22(2)30(21)37-33(40)29-18-27-26-8-3-4-9-28(26)35-32(27)31(36-29)24-19-39(20-24)25-12-10-23(11-13-25)34(41)38-14-16-42-17-15-38/h3-13,18,24,35H,14-17,19-20H2,1-2H3,(H,37,40)
InChIKeyCNACAJYNJNKDLH-UHFFFAOYSA-N
XLogP5.66
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 168876256) is N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(C2CN(c3ccc(C(=O)N4CCOCC4)cc3)C2)n1.
What is the InChIKey of N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is CNACAJYNJNKDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3/c1-21-6-5-7-22(2)30(21)37-33(40)29-18-27-26-8-3-4-9-28(26)35-32(27)31(36-29)24-19-39(20-24)25-12-10-23(11-13-25)34(41)38-14-16-42-17-15-38/h3-13,18,24,35H,14-17,19-20H2,1-2H3,(H,37,40).
What are the key properties of N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-1-[1-[4-(morpholine-4-carbonyl)phenyl]azetidin-3-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 168876256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).