1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

C35H28N6 — CID 56968750

IUPAC1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4ccc(-c5cccnc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C35H28N6/c36-35(18-5-19-35)27-16-14-25(15-17-27)32-31(24-12-10-23(11-13-24)26-6-3-20-37-22-26)40-34-28-7-1-2-8-29(28)39-33-30(41(32)34)9-4-21-38-33/h1-4,6-17,20-22H,5,18-19,36H2,(H,38,39)
InChIKeyXAIYCNVJCGBVKP-UHFFFAOYSA-N
MW532.65 g/mol
LogP7.73
Rot. Bonds4

About 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (PubChem CID 56968750) has the molecular formula C35H28N6 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
PubChem CID56968750
Molecular FormulaC35H28N6
Molecular Weight532.65 g/mol
Exact Mass532.24
IUPAC Name1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4ccc(-c5cccnc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C35H28N6/c36-35(18-5-19-35)27-16-14-25(15-17-27)32-31(24-12-10-23(11-13-24)26-6-3-20-37-22-26)40-34-28-7-1-2-8-29(28)39-33-30(41(32)34)9-4-21-38-33/h1-4,6-17,20-22H,5,18-19,36H2,(H,38,39)
InChIKeyXAIYCNVJCGBVKP-UHFFFAOYSA-N
XLogP7.73
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine with MolForge

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Related Compounds

Miransertib
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2,4-Disubstituted Pyrimidine 4b
CID 5329431
2,4-Disubstituted Pyrimidine 4c
CID 5329432
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435
Benzyl-(2-imidazol-1-yl-quinazolin-4-yl)-amine
CID 10266864
3-[cis-3-(4-Methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 16214946
[3-(1H-imidazol-1-yl)propyl]({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amine
CID 24971390
2-[4-(4-Carbamimidoylphenyl)phenyl]imidazo[1,2-a]pyridine-6-carboximidamide
CID 9975423
N-(2,6-dimethylphenyl)-12-piperazin-1-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 19605714
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-phenylpyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (CID 56968750) is 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3c(-c4ccc(-c5cccnc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The InChIKey is XAIYCNVJCGBVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N6/c36-35(18-5-19-35)27-16-14-25(15-17-27)32-31(24-12-10-23(11-13-24)26-6-3-20-37-22-26)40-34-28-7-1-2-8-29(28)39-33-30(41(32)34)9-4-21-38-33/h1-4,6-17,20-22H,5,18-19,36H2,(H,38,39).
What are the key properties of 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine has a molecular weight of 532.65 g/mol, XLogP of 7.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-pyridin-3-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 56968750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).