(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

C24H27ClN6O2 — CID 71012253

IUPAC(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
SMILESC/C=C1/CN=C(CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)N1
InChIInChI=1S/C24H27ClN6O2/c1-4-15-9-27-21(28-15)11-31-13-24(2,3)33-12-20(31)23(32)30-18-8-14(25)7-17-16-5-6-26-10-19(16)29-22(17)18/h4-8,10,20,29H,9,11-13H2,1-3H3,(H,27,28)(H,30,32)/b15-4-/t20-/m0/s1
InChIKeyHZTJAGMECRBTNF-UBQIGYKKSA-N
MW466.97 g/mol
LogP3.69
Rot. Bonds4

About (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

(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 (PubChem CID 71012253) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71012253
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC Name(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
SMILESC/C=C1/CN=C(CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)N1
InChIInChI=1S/C24H27ClN6O2/c1-4-15-9-27-21(28-15)11-31-13-24(2,3)33-12-20(31)23(32)30-18-8-14(25)7-17-16-5-6-26-10-19(16)29-22(17)18/h4-8,10,20,29H,9,11-13H2,1-3H3,(H,27,28)(H,30,32)/b15-4-/t20-/m0/s1
InChIKeyHZTJAGMECRBTNF-UBQIGYKKSA-N
XLogP3.69
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-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)-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-(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)-6,6-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)morpholine-3-carboxamide
CID 59277729
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-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide
CID 11642221
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 67167903

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1/CN=C(CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)N1.
What is the InChIKey of (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?
The InChIKey is HZTJAGMECRBTNF-UBQIGYKKSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-4-15-9-27-21(28-15)11-31-13-24(2,3)33-12-20(31)23(32)30-18-8-14(25)7-17-16-5-6-26-10-19(16)29-22(17)18/h4-8,10,20,29H,9,11-13H2,1-3H3,(H,27,28)(H,30,32)/b15-4-/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.97 g/mol, XLogP of 3.69, 4 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-[[(5Z)-5-ethylidene-1,4-dihydroimidazol-2-yl]methyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 71012253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).