2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C38H42ClN5O2 — CID 139300973

IUPAC2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)N[C@@H](CCN4CC5(CN(C)C5)C4)Cc4ccc(C#N)cc4)c3)o2)cc1
InChIInChI=1S/C38H42ClN5O2/c1-26-4-10-30(11-5-26)27(2)41-21-33-13-15-36(46-33)31-12-14-35(39)34(19-31)37(45)42-32(18-28-6-8-29(20-40)9-7-28)16-17-44-24-38(25-44)22-43(3)23-38/h4-15,19,27,32,41H,16-18,21-25H2,1-3H3,(H,42,45)/t27-,32+/m1/s1
InChIKeyVTOJHSNKPCDOEE-ZUKKLESISA-N
MW636.24 g/mol
LogP6.61
Rot. Bonds12

About 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 139300973) has the molecular formula C38H42ClN5O2 and a molecular weight of 636.24 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
PubChem CID139300973
Molecular FormulaC38H42ClN5O2
Molecular Weight636.24 g/mol
Exact Mass635.30
IUPAC Name2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)N[C@@H](CCN4CC5(CN(C)C5)C4)Cc4ccc(C#N)cc4)c3)o2)cc1
InChIInChI=1S/C38H42ClN5O2/c1-26-4-10-30(11-5-26)27(2)41-21-33-13-15-36(46-33)31-12-14-35(39)34(19-31)37(45)42-32(18-28-6-8-29(20-40)9-7-28)16-17-44-24-38(25-44)22-43(3)23-38/h4-15,19,27,32,41H,16-18,21-25H2,1-3H3,(H,42,45)/t27-,32+/m1/s1
InChIKeyVTOJHSNKPCDOEE-ZUKKLESISA-N
XLogP6.61
TPSA84.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.24
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 139300973) is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)N[C@@H](CCN4CC5(CN(C)C5)C4)Cc4ccc(C#N)cc4)c3)o2)cc1.
What is the InChIKey of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The InChIKey is VTOJHSNKPCDOEE-ZUKKLESISA-N. The full InChI is InChI=1S/C38H42ClN5O2/c1-26-4-10-30(11-5-26)27(2)41-21-33-13-15-36(46-33)31-12-14-35(39)34(19-31)37(45)42-32(18-28-6-8-29(20-40)9-7-28)16-17-44-24-38(25-44)22-43(3)23-38/h4-15,19,27,32,41H,16-18,21-25H2,1-3H3,(H,42,45)/t27-,32+/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 636.24 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139300973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).