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

C29H24N6O2 — CID 166941808

IUPACN-[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
SMILESC=CC(=O)NC1Cn2c(c(-c3cnc4ccccc4c3)c3c(N)ncnc32)-c2cc(C3COC3)ccc21
InChIInChI=1S/C29H24N6O2/c1-2-24(36)34-23-12-35-27(21-10-16(7-8-20(21)23)19-13-37-14-19)25(26-28(30)32-15-33-29(26)35)18-9-17-5-3-4-6-22(17)31-11-18/h2-11,15,19,23H,1,12-14H2,(H,34,36)(H2,30,32,33)
InChIKeyPYFOXLMMALNWFT-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.37
Rot. Bonds4

About 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

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 (PubChem CID 166941808) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166941808
Molecular FormulaC29H24N6O2
Molecular Weight488.55 g/mol
Exact Mass488.20
IUPAC NameN-[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
SMILESC=CC(=O)NC1Cn2c(c(-c3cnc4ccccc4c3)c3c(N)ncnc32)-c2cc(C3COC3)ccc21
InChIInChI=1S/C29H24N6O2/c1-2-24(36)34-23-12-35-27(21-10-16(7-8-20(21)23)19-13-37-14-19)25(26-28(30)32-15-33-29(26)35)18-9-17-5-3-4-6-22(17)31-11-18/h2-11,15,19,23H,1,12-14H2,(H,34,36)(H2,30,32,33)
InChIKeyPYFOXLMMALNWFT-UHFFFAOYSA-N
XLogP4.37
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NC1Cn2c(c(-c3cnc4ccccc4c3)c3c(N)ncnc32)-c2cc(C3COC3)ccc21.
What is the InChIKey of 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?
The InChIKey is PYFOXLMMALNWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2/c1-2-24(36)34-23-12-35-27(21-10-16(7-8-20(21)23)19-13-37-14-19)25(26-28(30)32-15-33-29(26)35)18-9-17-5-3-4-6-22(17)31-11-18/h2-11,15,19,23H,1,12-14H2,(H,34,36)(H2,30,32,33).
What are the key properties of 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?
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 has a molecular weight of 488.55 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166941808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).