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

C26H33ClN6O4 — CID 11180074

IUPACN-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide
SMILESC[C@@H](CN1CC(C)(C)OCC1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12)NC(=O)N1CCOCC1
InChIInChI=1S/C26H33ClN6O4/c1-16(29-25(35)32-6-8-36-9-7-32)13-33-15-26(2,3)37-14-22(33)24(34)31-20-11-17(27)10-19-18-4-5-28-12-21(18)30-23(19)20/h4-5,10-12,16,22,30H,6-9,13-15H2,1-3H3,(H,29,35)(H,31,34)/t16-,22?/m0/s1
InChIKeyHFLDIJMAMBTANH-CISYCMJJSA-N
MW529.04 g/mol
LogP3.22
Rot. Bonds5

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

N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide (PubChem CID 11180074) has the molecular formula C26H33ClN6O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide
PubChem CID11180074
Molecular FormulaC26H33ClN6O4
Molecular Weight529.04 g/mol
Exact Mass528.23
IUPAC NameN-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide
SMILESC[C@@H](CN1CC(C)(C)OCC1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12)NC(=O)N1CCOCC1
InChIInChI=1S/C26H33ClN6O4/c1-16(29-25(35)32-6-8-36-9-7-32)13-33-15-26(2,3)37-14-22(33)24(34)31-20-11-17(27)10-19-18-4-5-28-12-21(18)30-23(19)20/h4-5,10-12,16,22,30H,6-9,13-15H2,1-3H3,(H,29,35)(H,31,34)/t16-,22?/m0/s1
InChIKeyHFLDIJMAMBTANH-CISYCMJJSA-N
XLogP3.22
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide?
The IUPAC name of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide (CID 11180074) is N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide?
The canonical SMILES for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide is C[C@@H](CN1CC(C)(C)OCC1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12)NC(=O)N1CCOCC1.
What is the InChIKey of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide?
The InChIKey is HFLDIJMAMBTANH-CISYCMJJSA-N. The full InChI is InChI=1S/C26H33ClN6O4/c1-16(29-25(35)32-6-8-36-9-7-32)13-33-15-26(2,3)37-14-22(33)24(34)31-20-11-17(27)10-19-18-4-5-28-12-21(18)30-23(19)20/h4-5,10-12,16,22,30H,6-9,13-15H2,1-3H3,(H,29,35)(H,31,34)/t16-,22?/m0/s1.
What are the key properties of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide?
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide has a molecular weight of 529.04 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-(morpholine-4-carbonylamino)propyl]morpholine-3-carboxamide is sourced from PubChem (CID 11180074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).