N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide

C23H22N6O — CID 71721598

IUPACN-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCc2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1
InChIInChI=1S/C23H22N6O/c1-2-19(30)28-16-7-5-9-18-20(15-10-14-6-3-4-8-17(14)25-11-15)21-22(24)26-13-27-23(21)29(18)12-16/h2-4,6,8,10-11,13,16H,1,5,7,9,12H2,(H,28,30)(H2,24,26,27)/t16-/m0/s1
InChIKeyRWIKIGJGPDMUMW-INIZCTEOSA-N
MW398.47 g/mol
LogP3.24
Rot. Bonds3

About N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide

N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide (PubChem CID 71721598) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide
PubChem CID71721598
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC NameN-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCc2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1
InChIInChI=1S/C23H22N6O/c1-2-19(30)28-16-7-5-9-18-20(15-10-14-6-3-4-8-17(14)25-11-15)21-22(24)26-13-27-23(21)29(18)12-16/h2-4,6,8,10-11,13,16H,1,5,7,9,12H2,(H,28,30)(H2,24,26,27)/t16-/m0/s1
InChIKeyRWIKIGJGPDMUMW-INIZCTEOSA-N
XLogP3.24
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide with MolForge

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Related Compounds

8-N-methyl-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine
CID 86711284
N-[(8R)-15-amino-17-quinolin-3-yl-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-8-yl]prop-2-enamide
CID 162434196
N-[15-amino-4-(oxetan-3-yl)-17-quinolin-3-yl-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-8-yl]prop-2-enamide
CID 166941808
(8R)-8-ethyl-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-4-amine
CID 121298996
N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-N-methylprop-2-enamide
CID 121433749
6-methyl-5-quinolin-3-yl-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-amine;prop-2-enamide
CID 144794394
(4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl)-tert-butylcarbamic acid
CID 121293423
[(8R)-4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-tert-butylcarbamic acid
CID 121293422
(4-amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl)carbamic acid
CID 121433770
N-[(8R)-15-amino-17-quinolin-3-yl-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-8-yl]-N-cyclopropylprop-2-enamide
CID 166941812
4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-6-ol
CID 144794407
tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate
CID 175855078

Frequently Asked Questions

What is the IUPAC name of N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide?
The IUPAC name of N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide (CID 71721598) is N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide.
What is the SMILES notation for N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide?
The canonical SMILES for N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCCc2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1.
What is the InChIKey of N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide?
The InChIKey is RWIKIGJGPDMUMW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N6O/c1-2-19(30)28-16-7-5-9-18-20(15-10-14-6-3-4-8-17(14)25-11-15)21-22(24)26-13-27-23(21)29(18)12-16/h2-4,6,8,10-11,13,16H,1,5,7,9,12H2,(H,28,30)(H2,24,26,27)/t16-/m0/s1.
What are the key properties of N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide?
N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide has a molecular weight of 398.47 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide is sourced from PubChem (CID 71721598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).