2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate

C84H76ClN11O4 — CID 158821519

IUPAC2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccnc(C#N)c4cc3-c3ccccc3)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CCC1.N#Cc1nccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C30H28N4O2.C29H28ClN3O2.C25H20N4/c1-29(2,3)36-28(35)34-30(15-7-16-30)22-12-10-21(11-13-22)27-23(20-8-5-4-6-9-20)18-24-25(33-27)14-17-32-26(24)19-31;1-28(2,3)35-27(34)33-29(15-7-16-29)21-12-10-20(11-13-21)25-22(19-8-5-4-6-9-19)18-23-24(32-25)14-17-31-26(23)30;26-16-23-21-15-20(17-5-2-1-3-6-17)24(29-22(21)11-14-28-23)18-7-9-19(10-8-18)25(27)12-4-13-25/h4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,34,35);4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,33,34);1-3,5-11,14-15H,4,12-13,27H2
InChIKeyIVXWSYFPENEFLM-UHFFFAOYSA-N
MW1339.06 g/mol
LogP19.43
Rot. Bonds11

About 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate

2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 158821519) has the molecular formula C84H76ClN11O4 and a molecular weight of 1339.06 g/mol. Its IUPAC name is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID158821519
Molecular FormulaC84H76ClN11O4
Molecular Weight1339.06 g/mol
Exact Mass1337.58
IUPAC Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccnc(C#N)c4cc3-c3ccccc3)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CCC1.N#Cc1nccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C30H28N4O2.C29H28ClN3O2.C25H20N4/c1-29(2,3)36-28(35)34-30(15-7-16-30)22-12-10-21(11-13-22)27-23(20-8-5-4-6-9-20)18-24-25(33-27)14-17-32-26(24)19-31;1-28(2,3)35-27(34)33-29(15-7-16-29)21-12-10-20(11-13-21)25-22(19-8-5-4-6-9-19)18-23-24(32-25)14-17-31-26(23)30;26-16-23-21-15-20(17-5-2-1-3-6-17)24(29-22(21)11-14-28-23)18-7-9-19(10-8-18)25(27)12-4-13-25/h4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,34,35);4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,33,34);1-3,5-11,14-15H,4,12-13,27H2
InChIKeyIVXWSYFPENEFLM-UHFFFAOYSA-N
XLogP19.43
TPSA227.60 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.06
LogP ≤ 519.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate (CID 158821519) is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccnc(C#N)c4cc3-c3ccccc3)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CCC1.N#Cc1nccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc12.
What is the InChIKey of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is IVXWSYFPENEFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2.C29H28ClN3O2.C25H20N4/c1-29(2,3)36-28(35)34-30(15-7-16-30)22-12-10-21(11-13-22)27-23(20-8-5-4-6-9-20)18-24-25(33-27)14-17-32-26(24)19-31;1-28(2,3)35-27(34)33-29(15-7-16-29)21-12-10-20(11-13-21)25-22(19-8-5-4-6-9-19)18-23-24(32-25)14-17-31-26(23)30;26-16-23-21-15-20(17-5-2-1-3-6-17)24(29-22(21)11-14-28-23)18-7-9-19(10-8-18)25(27)12-4-13-25/h4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,34,35);4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,33,34);1-3,5-11,14-15H,4,12-13,27H2.
What are the key properties of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?
2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 1339.06 g/mol, XLogP of 19.43, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 158821519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).