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

C21H27Cl2N5O2 — CID 67165873

IUPAC(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H](N)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.Cl
InChIInChI=1S/C21H26ClN5O2.ClH/c1-12(23)9-27-11-21(2,3)29-10-18(27)20(28)26-16-7-13(22)6-15-14-4-5-24-8-17(14)25-19(15)16;/h4-8,12,18,25H,9-11,23H2,1-3H3,(H,26,28);1H/t12-,18-;/m0./s1
InChIKeyMLHNAYULMBLNPM-FQKOOVENSA-N
MW452.39 g/mol
LogP3.56
Rot. Bonds4

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

(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride (PubChem CID 67165873) has the molecular formula C21H27Cl2N5O2 and a molecular weight of 452.39 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride
PubChem CID67165873
Molecular FormulaC21H27Cl2N5O2
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H](N)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.Cl
InChIInChI=1S/C21H26ClN5O2.ClH/c1-12(23)9-27-11-21(2,3)29-10-18(27)20(28)26-16-7-13(22)6-15-14-4-5-24-8-17(14)25-19(15)16;/h4-8,12,18,25H,9-11,23H2,1-3H3,(H,26,28);1H/t12-,18-;/m0./s1
InChIKeyMLHNAYULMBLNPM-FQKOOVENSA-N
XLogP3.56
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.56
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-(2-acetamidopropyl)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
CID 91597504
(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
(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
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-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-[(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-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride (CID 67165873) is (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride is C[C@H](N)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.Cl.
What is the InChIKey of (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride?
The InChIKey is MLHNAYULMBLNPM-FQKOOVENSA-N. The full InChI is InChI=1S/C21H26ClN5O2.ClH/c1-12(23)9-27-11-21(2,3)29-10-18(27)20(28)26-16-7-13(22)6-15-14-4-5-24-8-17(14)25-19(15)16;/h4-8,12,18,25H,9-11,23H2,1-3H3,(H,26,28);1H/t12-,18-;/m0./s1.
What are the key properties of (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride?
(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride has a molecular weight of 452.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 67165873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).