N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine

C35H23N3 — CID 121432128

IUPACN-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine
SMILESc1ccc(N(c2ccncc2)n2c3ccccc3c3cc4c(ccc5c6ccccc6ccc45)cc32)cc1
InChIInChI=1S/C35H23N3/c1-2-9-26(10-3-1)37(27-18-20-36-21-19-27)38-34-13-7-6-12-31(34)33-23-32-25(22-35(33)38)15-17-29-28-11-5-4-8-24(28)14-16-30(29)32/h1-23H
InChIKeyGVUWCNUYTODWOK-UHFFFAOYSA-N
MW485.59 g/mol
LogP9.25
Rot. Bonds3

About N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine

N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine (PubChem CID 121432128) has the molecular formula C35H23N3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine.

Molecular Properties

Compound NameN-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine
PubChem CID121432128
Molecular FormulaC35H23N3
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC NameN-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine
SMILESc1ccc(N(c2ccncc2)n2c3ccccc3c3cc4c(ccc5c6ccccc6ccc45)cc32)cc1
InChIInChI=1S/C35H23N3/c1-2-9-26(10-3-1)37(27-18-20-36-21-19-27)38-34-13-7-6-12-31(34)33-23-32-25(22-35(33)38)15-17-29-28-11-5-4-8-24(28)14-16-30(29)32/h1-23H
InChIKeyGVUWCNUYTODWOK-UHFFFAOYSA-N
XLogP9.25
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine?
The IUPAC name of N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine (CID 121432128) is N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine.
What is the SMILES notation for N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine?
The canonical SMILES for N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine is c1ccc(N(c2ccncc2)n2c3ccccc3c3cc4c(ccc5c6ccccc6ccc45)cc32)cc1.
What is the InChIKey of N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine?
The InChIKey is GVUWCNUYTODWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3/c1-2-9-26(10-3-1)37(27-18-20-36-21-19-27)38-34-13-7-6-12-31(34)33-23-32-25(22-35(33)38)15-17-29-28-11-5-4-8-24(28)14-16-30(29)32/h1-23H.
What are the key properties of N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine?
N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine has a molecular weight of 485.59 g/mol, XLogP of 9.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-pyridin-4-yl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaen-17-amine is sourced from PubChem (CID 121432128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).