2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile

C35H38N8 — CID 176561244

IUPAC2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile
SMILESC=C1CCCCC/C=C/c2cnc(N)c3c(-c4ccc(C(=C)Nc5cc(C#N)ccn5)cc4)nc(n23)[C@@H]2CCCC(C2)N1
InChIInChI=1S/C35H38N8/c1-23-9-6-4-3-5-7-12-30-22-39-34(37)33-32(42-35(43(30)33)28-10-8-11-29(20-28)40-23)27-15-13-26(14-16-27)24(2)41-31-19-25(21-36)17-18-38-31/h7,12-19,22,28-29,40H,1-6,8-11,20H2,(H2,37,39)(H,38,41)/b12-7+/t28-,29?/m1/s1
InChIKeyNPKGQZMNEFFHFD-QZMOEFGBSA-N
MW570.75 g/mol
LogP7.43
Rot. Bonds4

About 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile

2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile (PubChem CID 176561244) has the molecular formula C35H38N8 and a molecular weight of 570.75 g/mol. Its IUPAC name is 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile
PubChem CID176561244
Molecular FormulaC35H38N8
Molecular Weight570.75 g/mol
Exact Mass570.32
IUPAC Name2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile
SMILESC=C1CCCCC/C=C/c2cnc(N)c3c(-c4ccc(C(=C)Nc5cc(C#N)ccn5)cc4)nc(n23)[C@@H]2CCCC(C2)N1
InChIInChI=1S/C35H38N8/c1-23-9-6-4-3-5-7-12-30-22-39-34(37)33-32(42-35(43(30)33)28-10-8-11-29(20-28)40-23)27-15-13-26(14-16-27)24(2)41-31-19-25(21-36)17-18-38-31/h7,12-19,22,28-29,40H,1-6,8-11,20H2,(H2,37,39)(H,38,41)/b12-7+/t28-,29?/m1/s1
InChIKeyNPKGQZMNEFFHFD-QZMOEFGBSA-N
XLogP7.43
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.75
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile?
The IUPAC name of 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile (CID 176561244) is 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile is C=C1CCCCC/C=C/c2cnc(N)c3c(-c4ccc(C(=C)Nc5cc(C#N)ccn5)cc4)nc(n23)[C@@H]2CCCC(C2)N1.
What is the InChIKey of 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile?
The InChIKey is NPKGQZMNEFFHFD-QZMOEFGBSA-N. The full InChI is InChI=1S/C35H38N8/c1-23-9-6-4-3-5-7-12-30-22-39-34(37)33-32(42-35(43(30)33)28-10-8-11-29(20-28)40-23)27-15-13-26(14-16-27)24(2)41-31-19-25(21-36)17-18-38-31/h7,12-19,22,28-29,40H,1-6,8-11,20H2,(H2,37,39)(H,38,41)/b12-7+/t28-,29?/m1/s1.
What are the key properties of 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile?
2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile has a molecular weight of 570.75 g/mol, XLogP of 7.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2R,14E)-19-amino-8-methylidene-7,18,22,23-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]ethenylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 176561244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).