(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

C30H39ClN6O4 — CID 11606718

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C1
InChIInChI=1S/C30H39ClN6O4/c1-5-35(6-2)29(40)19-8-7-11-36(15-19)26(38)16-37-18-30(3,4)41-17-25(37)28(39)34-23-13-20(31)12-22-21-9-10-32-14-24(21)33-27(22)23/h9-10,12-14,19,25,33H,5-8,11,15-18H2,1-4H3,(H,34,39)/t19?,25-/m0/s1
InChIKeyNSXCDALIXGELFH-BIAFCPFJSA-N
MW583.13 g/mol
LogP3.89
Rot. Bonds7

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 11606718) has the molecular formula C30H39ClN6O4 and a molecular weight of 583.13 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-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-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
PubChem CID11606718
Molecular FormulaC30H39ClN6O4
Molecular Weight583.13 g/mol
Exact Mass582.27
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C1
InChIInChI=1S/C30H39ClN6O4/c1-5-35(6-2)29(40)19-8-7-11-36(15-19)26(38)16-37-18-30(3,4)41-17-25(37)28(39)34-23-13-20(31)12-22-21-9-10-32-14-24(21)33-27(22)23/h9-10,12-14,19,25,33H,5-8,11,15-18H2,1-4H3,(H,34,39)/t19?,25-/m0/s1
InChIKeyNSXCDALIXGELFH-BIAFCPFJSA-N
XLogP3.89
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.13
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-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-[3-(diethylcarbamoyl)piperidin-1-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-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 11606718) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-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-[3-(diethylcarbamoyl)piperidin-1-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-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is NSXCDALIXGELFH-BIAFCPFJSA-N. The full InChI is InChI=1S/C30H39ClN6O4/c1-5-35(6-2)29(40)19-8-7-11-36(15-19)26(38)16-37-18-30(3,4)41-17-25(37)28(39)34-23-13-20(31)12-22-21-9-10-32-14-24(21)33-27(22)23/h9-10,12-14,19,25,33H,5-8,11,15-18H2,1-4H3,(H,34,39)/t19?,25-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 583.13 g/mol, XLogP of 3.89, 7 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-[3-(diethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 11606718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).