(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide

C28H36ClN5O4 — CID 11364728

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide
SMILESCC(C)[C@@H](CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12)NC(=O)C1CCOC1
InChIInChI=1S/C28H36ClN5O4/c1-16(2)23(33-26(35)17-6-8-37-13-17)12-34-15-28(3,4)38-14-24(34)27(36)32-21-10-18(29)9-20-19-5-7-30-11-22(19)31-25(20)21/h5,7,9-11,16-17,23-24,31H,6,8,12-15H2,1-4H3,(H,32,36)(H,33,35)/t17?,23-,24+/m1/s1
InChIKeyTXWJNPKZPJWJKY-ZCWDRPESSA-N
MW542.08 g/mol
LogP3.96
Rot. Bonds7

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide (PubChem CID 11364728) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide
PubChem CID11364728
Molecular FormulaC28H36ClN5O4
Molecular Weight542.08 g/mol
Exact Mass541.25
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide
SMILESCC(C)[C@@H](CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12)NC(=O)C1CCOC1
InChIInChI=1S/C28H36ClN5O4/c1-16(2)23(33-26(35)17-6-8-37-13-17)12-34-15-28(3,4)38-14-24(34)27(36)32-21-10-18(29)9-20-19-5-7-30-11-22(19)31-25(20)21/h5,7,9-11,16-17,23-24,31H,6,8,12-15H2,1-4H3,(H,32,36)(H,33,35)/t17?,23-,24+/m1/s1
InChIKeyTXWJNPKZPJWJKY-ZCWDRPESSA-N
XLogP3.96
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-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)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide (CID 11364728) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide is CC(C)[C@@H](CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12)NC(=O)C1CCOC1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide?
The InChIKey is TXWJNPKZPJWJKY-ZCWDRPESSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-16(2)23(33-26(35)17-6-8-37-13-17)12-34-15-28(3,4)38-14-24(34)27(36)32-21-10-18(29)9-20-19-5-7-30-11-22(19)31-25(20)21/h5,7,9-11,16-17,23-24,31H,6,8,12-15H2,1-4H3,(H,32,36)(H,33,35)/t17?,23-,24+/m1/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide has a molecular weight of 542.08 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 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)-6,6-dimethyl-4-[(2S)-3-methyl-2-(oxolane-3-carbonylamino)butyl]morpholine-3-carboxamide is sourced from PubChem (CID 11364728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).