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

C28H35ClN6O5 — CID 11541469

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCCC(C(=O)NCCO)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C28H35ClN6O5/c1-28(2)16-35(14-24(37)34-8-3-4-17(13-34)26(38)31-7-9-36)23(15-40-28)27(39)33-21-11-18(29)10-20-19-5-6-30-12-22(19)32-25(20)21/h5-6,10-12,17,23,32,36H,3-4,7-9,13-16H2,1-2H3,(H,31,38)(H,33,39)/t17?,23-/m0/s1
InChIKeyORHNQEZGGOIQNK-VXLWULRPSA-N
MW571.08 g/mol
LogP2.13
Rot. Bonds7

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 11541469) has the molecular formula C28H35ClN6O5 and a molecular weight of 571.08 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
PubChem CID11541469
Molecular FormulaC28H35ClN6O5
Molecular Weight571.08 g/mol
Exact Mass570.24
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCCC(C(=O)NCCO)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C28H35ClN6O5/c1-28(2)16-35(14-24(37)34-8-3-4-17(13-34)26(38)31-7-9-36)23(15-40-28)27(39)33-21-11-18(29)10-20-19-5-6-30-12-22(19)32-25(20)21/h5-6,10-12,17,23,32,36H,3-4,7-9,13-16H2,1-2H3,(H,31,38)(H,33,39)/t17?,23-/m0/s1
InChIKeyORHNQEZGGOIQNK-VXLWULRPSA-N
XLogP2.13
TPSA139.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.08
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 11541469) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CC1(C)CN(CC(=O)N2CCCC(C(=O)NCCO)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is ORHNQEZGGOIQNK-VXLWULRPSA-N. The full InChI is InChI=1S/C28H35ClN6O5/c1-28(2)16-35(14-24(37)34-8-3-4-17(13-34)26(38)31-7-9-36)23(15-40-28)27(39)33-21-11-18(29)10-20-19-5-6-30-12-22(19)32-25(20)21/h5-6,10-12,17,23,32,36H,3-4,7-9,13-16H2,1-2H3,(H,31,38)(H,33,39)/t17?,23-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[3-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 571.08 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 11541469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).