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

C23H28ClN5O3 — CID 91597504

IUPAC(3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
SMILESCC(=O)NC(C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C23H28ClN5O3/c1-13(26-14(2)30)10-29-12-23(3,4)32-11-20(29)22(31)28-18-8-15(24)7-17-16-5-6-25-9-19(16)27-21(17)18/h5-9,13,20,27H,10-12H2,1-4H3,(H,26,30)(H,28,31)/t13?,20-/m0/s1
InChIKeyGJPLFEPCGNZNQU-JDOQCHFPSA-N
MW457.96 g/mol
LogP3.31
Rot. Bonds5

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

(3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 91597504) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is (3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
PubChem CID91597504
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name(3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
SMILESCC(=O)NC(C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C23H28ClN5O3/c1-13(26-14(2)30)10-29-12-23(3,4)32-11-20(29)22(31)28-18-8-15(24)7-17-16-5-6-25-9-19(16)27-21(17)18/h5-9,13,20,27H,10-12H2,1-4H3,(H,26,30)(H,28,31)/t13?,20-/m0/s1
InChIKeyGJPLFEPCGNZNQU-JDOQCHFPSA-N
XLogP3.31
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
CID 67165200
(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride
CID 67165873
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide
CID 123965515
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)morpholine-3-carboxamide
CID 11605463
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 68916879
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 73024625
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 72630383
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 67165958
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[[(5Z)-5-ethylidene-1,4-dihydroimidazol-2-yl]methyl]-6,6-dimethylmorpholine-3-carboxamide
CID 71012253
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 73041633
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[3-(3,3-difluoropiperidin-1-yl)-2-oxopropyl]-6,6-dimethylmorpholine-3-carboxamide
CID 143136987
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)morpholine-3-carboxamide
CID 59277729

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The IUPAC name of (3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide (CID 91597504) is (3S)-4-(2-acetamidopropyl)-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-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide is CC(=O)NC(C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.
What is the InChIKey of (3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is GJPLFEPCGNZNQU-JDOQCHFPSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-13(26-14(2)30)10-29-12-23(3,4)32-11-20(29)22(31)28-18-8-15(24)7-17-16-5-6-25-9-19(16)27-21(17)18/h5-9,13,20,27H,10-12H2,1-4H3,(H,26,30)(H,28,31)/t13?,20-/m0/s1.
What are the key properties of (3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
(3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 457.96 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 91597504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).