(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

C26H32ClN5O4 — CID 11497192

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CCO1
InChIInChI=1S/C26H32ClN5O4/c1-25(2)14-31(7-8-35-25)22(33)12-32-15-26(3,4)36-13-21(32)24(34)30-19-10-16(27)9-18-17-5-6-28-11-20(17)29-23(18)19/h5-6,9-11,21,29H,7-8,12-15H2,1-4H3,(H,30,34)/t21-/m0/s1
InChIKeyFXJFIZBDHFXJLH-NRFANRHFSA-N
MW514.03 g/mol
LogP3.42
Rot. Bonds4

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 11497192) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
PubChem CID11497192
Molecular FormulaC26H32ClN5O4
Molecular Weight514.03 g/mol
Exact Mass513.21
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CCO1
InChIInChI=1S/C26H32ClN5O4/c1-25(2)14-31(7-8-35-25)22(33)12-32-15-26(3,4)36-13-21(32)24(34)30-19-10-16(27)9-18-17-5-6-28-11-20(17)29-23(18)19/h5-6,9-11,21,29H,7-8,12-15H2,1-4H3,(H,30,34)/t21-/m0/s1
InChIKeyFXJFIZBDHFXJLH-NRFANRHFSA-N
XLogP3.42
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 11497192) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CC1(C)CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CCO1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is FXJFIZBDHFXJLH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-25(2)14-31(7-8-35-25)22(33)12-32-15-26(3,4)36-13-21(32)24(34)30-19-10-16(27)9-18-17-5-6-28-11-20(17)29-23(18)19/h5-6,9-11,21,29H,7-8,12-15H2,1-4H3,(H,30,34)/t21-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 514.03 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 11497192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).