1-[4-[4-(4-pyridin-4-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 67503839

IUPAC1-[4-[4-(4-pyridin-4-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(-c5ccncc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C35H28N6/c36-35(18-4-19-35)27-14-12-26(13-15-27)32-31(25-10-8-23(9-11-25)24-16-21-37-22-17-24)40-34-28-5-1-2-6-29(28)39-33-30(41(32)34)7-3-20-38-33/h1-3,5-17,20-22H,4,18-19,36H2,(H,38,39)
InChIKeyFUUMRKNAGCSXJD-UHFFFAOYSA-N
MW532.65 g/mol
LogP7.73
Rot. Bonds4

About 1-[4-[4-(4-pyridin-4-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-4-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 67503839) has the molecular formula C35H28N6 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[4-[4-(4-pyridin-4-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-4-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 CID67503839
Molecular FormulaC35H28N6
Molecular Weight532.65 g/mol
Exact Mass532.24
IUPAC Name1-[4-[4-(4-pyridin-4-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(-c5ccncc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C35H28N6/c36-35(18-4-19-35)27-14-12-26(13-15-27)32-31(25-10-8-23(9-11-25)24-16-21-37-22-17-24)40-34-28-5-1-2-6-29(28)39-33-30(41(32)34)7-3-20-38-33/h1-3,5-17,20-22H,4,18-19,36H2,(H,38,39)
InChIKeyFUUMRKNAGCSXJD-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-4-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pyridin-4-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-4-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 67503839) is 1-[4-[4-(4-pyridin-4-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-4-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-4-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(-c5ccncc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of 1-[4-[4-(4-pyridin-4-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 FUUMRKNAGCSXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N6/c36-35(18-4-19-35)27-14-12-26(13-15-27)32-31(25-10-8-23(9-11-25)24-16-21-37-22-17-24)40-34-28-5-1-2-6-29(28)39-33-30(41(32)34)7-3-20-38-33/h1-3,5-17,20-22H,4,18-19,36H2,(H,38,39).
What are the key properties of 1-[4-[4-(4-pyridin-4-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-4-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-4-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 67503839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).