(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide

C28H30ClFN6O3 — CID 11489756

IUPAC(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide
SMILESCc1ncccc1C(=O)N[C@@H](C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cncc(F)c12
InChIInChI=1S/C28H30ClFN6O3/c1-15(33-26(37)18-6-5-7-32-16(18)2)12-36-14-28(3,4)39-13-23(36)27(38)35-21-9-17(29)8-19-24-20(30)10-31-11-22(24)34-25(19)21/h5-11,15,23,34H,12-14H2,1-4H3,(H,33,37)(H,35,38)/t15-,23-/m0/s1
InChIKeyHMROVXFWHOHCBQ-WNSKOXEYSA-N
MW553.04 g/mol
LogP4.45
Rot. Bonds6

About (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide

(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide (PubChem CID 11489756) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 g/mol. Its IUPAC name is (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide
PubChem CID11489756
Molecular FormulaC28H30ClFN6O3
Molecular Weight553.04 g/mol
Exact Mass552.21
IUPAC Name(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide
SMILESCc1ncccc1C(=O)N[C@@H](C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cncc(F)c12
InChIInChI=1S/C28H30ClFN6O3/c1-15(33-26(37)18-6-5-7-32-16(18)2)12-36-14-28(3,4)39-13-23(36)27(38)35-21-9-17(29)8-19-24-20(30)10-31-11-22(24)34-25(19)21/h5-11,15,23,34H,12-14H2,1-4H3,(H,33,37)(H,35,38)/t15-,23-/m0/s1
InChIKeyHMROVXFWHOHCBQ-WNSKOXEYSA-N
XLogP4.45
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide (CID 11489756) is (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide is Cc1ncccc1C(=O)N[C@@H](C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cncc(F)c12.
What is the InChIKey of (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide?
The InChIKey is HMROVXFWHOHCBQ-WNSKOXEYSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-15(33-26(37)18-6-5-7-32-16(18)2)12-36-14-28(3,4)39-13-23(36)27(38)35-21-9-17(29)8-19-24-20(30)10-31-11-22(24)34-25(19)21/h5-11,15,23,34H,12-14H2,1-4H3,(H,33,37)(H,35,38)/t15-,23-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide?
(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide has a molecular weight of 553.04 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide is sourced from PubChem (CID 11489756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).