3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide

C33H32ClN5O3 — CID 66604016

IUPAC3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide
SMILESNC(=O)c1cc(-c2ccc(CN3CCOCC3)c(Cl)c2)cc2c1[nH]c1cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIInChI=1S/C33H32ClN5O3/c34-29-17-21(1-2-24(29)20-38-7-11-41-12-8-38)25-15-27-26-5-3-22(18-30(26)37-32(27)28(16-25)33(35)40)23-4-6-31(36-19-23)39-9-13-42-14-10-39/h1-6,15-19,37H,7-14,20H2,(H2,35,40)
InChIKeyDHWJRBLFSQSGJU-UHFFFAOYSA-N
MW582.10 g/mol
LogP5.47
Rot. Bonds6

About 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide

3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide (PubChem CID 66604016) has the molecular formula C33H32ClN5O3 and a molecular weight of 582.10 g/mol. Its IUPAC name is 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide
PubChem CID66604016
Molecular FormulaC33H32ClN5O3
Molecular Weight582.10 g/mol
Exact Mass581.22
IUPAC Name3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide
SMILESNC(=O)c1cc(-c2ccc(CN3CCOCC3)c(Cl)c2)cc2c1[nH]c1cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIInChI=1S/C33H32ClN5O3/c34-29-17-21(1-2-24(29)20-38-7-11-41-12-8-38)25-15-27-26-5-3-22(18-30(26)37-32(27)28(16-25)33(35)40)23-4-6-31(36-19-23)39-9-13-42-14-10-39/h1-6,15-19,37H,7-14,20H2,(H2,35,40)
InChIKeyDHWJRBLFSQSGJU-UHFFFAOYSA-N
XLogP5.47
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.10
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide (CID 66604016) is 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide is NC(=O)c1cc(-c2ccc(CN3CCOCC3)c(Cl)c2)cc2c1[nH]c1cc(-c3ccc(N4CCOCC4)nc3)ccc12.
What is the InChIKey of 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide?
The InChIKey is DHWJRBLFSQSGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O3/c34-29-17-21(1-2-24(29)20-38-7-11-41-12-8-38)25-15-27-26-5-3-22(18-30(26)37-32(27)28(16-25)33(35)40)23-4-6-31(36-19-23)39-9-13-42-14-10-39/h1-6,15-19,37H,7-14,20H2,(H2,35,40).
What are the key properties of 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide?
3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide has a molecular weight of 582.10 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-7-(6-morpholin-4-yl-3-pyridinyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 66604016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).