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

C27H33ClN6O4 — CID 11548384

IUPAC(3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
SMILESCC(=O)N1CCC(NC(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C27H33ClN6O4/c1-16(35)33-8-5-18(6-9-33)30-24(36)13-34-15-27(2,3)38-14-23(34)26(37)32-21-11-17(28)10-20-19-4-7-29-12-22(19)31-25(20)21/h4,7,10-12,18,23,31H,5-6,8-9,13-15H2,1-3H3,(H,30,36)(H,32,37)/t23-/m0/s1
InChIKeyNHYQIFWNYYCDNI-QHCPKHFHSA-N
MW541.05 g/mol
LogP2.91
Rot. Bonds5

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

(3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 11548384) has the molecular formula C27H33ClN6O4 and a molecular weight of 541.05 g/mol. Its IUPAC name is (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
PubChem CID11548384
Molecular FormulaC27H33ClN6O4
Molecular Weight541.05 g/mol
Exact Mass540.23
IUPAC Name(3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
SMILESCC(=O)N1CCC(NC(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C27H33ClN6O4/c1-16(35)33-8-5-18(6-9-33)30-24(36)13-34-15-27(2,3)38-14-23(34)26(37)32-21-11-17(28)10-20-19-4-7-29-12-22(19)31-25(20)21/h4,7,10-12,18,23,31H,5-6,8-9,13-15H2,1-3H3,(H,30,36)(H,32,37)/t23-/m0/s1
InChIKeyNHYQIFWNYYCDNI-QHCPKHFHSA-N
XLogP2.91
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The IUPAC name of (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide (CID 11548384) is (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide is CC(=O)N1CCC(NC(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.
What is the InChIKey of (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is NHYQIFWNYYCDNI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33ClN6O4/c1-16(35)33-8-5-18(6-9-33)30-24(36)13-34-15-27(2,3)38-14-23(34)26(37)32-21-11-17(28)10-20-19-4-7-29-12-22(19)31-25(20)21/h4,7,10-12,18,23,31H,5-6,8-9,13-15H2,1-3H3,(H,30,36)(H,32,37)/t23-/m0/s1.
What are the key properties of (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
(3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 541.05 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 11548384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).