(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

C23H27ClN6O2 — CID 68916879

IUPAC(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
SMILESCC1(C)CN(CCC2=NCCN2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C23H27ClN6O2/c1-23(2)13-30(8-4-20-26-6-7-27-20)19(12-32-23)22(31)29-17-10-14(24)9-16-15-3-5-25-11-18(15)28-21(16)17/h3,5,9-11,19,28H,4,6-8,12-13H2,1-2H3,(H,26,27)(H,29,31)/t19-/m0/s1
InChIKeyFIWOARQUOAEXNY-IBGZPJMESA-N
MW454.96 g/mol
LogP3.18
Rot. Bonds5

About (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

(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 (PubChem CID 68916879) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68916879
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name(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
SMILESCC1(C)CN(CCC2=NCCN2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C23H27ClN6O2/c1-23(2)13-30(8-4-20-26-6-7-27-20)19(12-32-23)22(31)29-17-10-14(24)9-16-15-3-5-25-11-18(15)28-21(16)17/h3,5,9-11,19,28H,4,6-8,12-13H2,1-2H3,(H,26,27)(H,29,31)/t19-/m0/s1
InChIKeyFIWOARQUOAEXNY-IBGZPJMESA-N
XLogP3.18
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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;hydrochloride
CID 67165873
(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
CID 67165200
(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
(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)-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
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
(3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide
CID 70883985
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CN(CCC2=NCCN2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.
What is the InChIKey of (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?
The InChIKey is FIWOARQUOAEXNY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-23(2)13-30(8-4-20-26-6-7-27-20)19(12-32-23)22(31)29-17-10-14(24)9-16-15-3-5-25-11-18(15)28-21(16)17/h3,5,9-11,19,28H,4,6-8,12-13H2,1-2H3,(H,26,27)(H,29,31)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.96 g/mol, XLogP of 3.18, 5 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)-4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 68916879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).