(3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide

C21H25IN4O2 — CID 70883985

IUPAC(3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide
SMILESCCCN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(I)cc2c1[nH]c1cnccc12
InChIInChI=1S/C21H25IN4O2/c1-4-7-26-12-21(2,3)28-11-18(26)20(27)25-16-9-13(22)8-15-14-5-6-23-10-17(14)24-19(15)16/h5-6,8-10,18,24H,4,7,11-12H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyULGFXAKHRVFTPA-SFHVURJKSA-N
MW492.36 g/mol
LogP4.15
Rot. Bonds4

About (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide

(3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide (PubChem CID 70883985) has the molecular formula C21H25IN4O2 and a molecular weight of 492.36 g/mol. Its IUPAC name is (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide
PubChem CID70883985
Molecular FormulaC21H25IN4O2
Molecular Weight492.36 g/mol
Exact Mass492.10
IUPAC Name(3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide
SMILESCCCN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(I)cc2c1[nH]c1cnccc12
InChIInChI=1S/C21H25IN4O2/c1-4-7-26-12-21(2,3)28-11-18(26)20(27)25-16-9-13(22)8-15-14-5-6-23-10-17(14)24-19(15)16/h5-6,8-10,18,24H,4,7,11-12H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyULGFXAKHRVFTPA-SFHVURJKSA-N
XLogP4.15
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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)-4-[[(5Z)-5-ethylidene-1,4-dihydroimidazol-2-yl]methyl]-6,6-dimethylmorpholine-3-carboxamide
CID 71012253
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide (CID 70883985) is (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide is CCCN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(I)cc2c1[nH]c1cnccc12.
What is the InChIKey of (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide?
The InChIKey is ULGFXAKHRVFTPA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25IN4O2/c1-4-7-26-12-21(2,3)28-11-18(26)20(27)25-16-9-13(22)8-15-14-5-6-23-10-17(14)24-19(15)16/h5-6,8-10,18,24H,4,7,11-12H2,1-3H3,(H,25,27)/t18-/m0/s1.
What are the key properties of (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide?
(3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide has a molecular weight of 492.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-iodo-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-propylmorpholine-3-carboxamide is sourced from PubChem (CID 70883985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).