(3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C35H46ClN5O2 — CID 58715392

IUPAC(3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1cc(-c3ccc(Cl)c(C)c3)n(Cc3ccc(C)cc3)n1)CC2
InChIInChI=1S/C35H46ClN5O2/c1-6-7-16-40-33(42)31(19-24(2)3)37-34(43)35(40)14-17-39(18-15-35)23-29-21-32(28-12-13-30(36)26(5)20-28)41(38-29)22-27-10-8-25(4)9-11-27/h8-13,20-21,24,31H,6-7,14-19,22-23H2,1-5H3,(H,37,43)/t31-/m0/s1
InChIKeyJVZZHBPLMCKKCB-HKBQPEDESA-N
MW604.24 g/mol
LogP6.38
Rot. Bonds10

About (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58715392) has the molecular formula C35H46ClN5O2 and a molecular weight of 604.24 g/mol. Its IUPAC name is (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58715392
Molecular FormulaC35H46ClN5O2
Molecular Weight604.24 g/mol
Exact Mass603.33
IUPAC Name(3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1cc(-c3ccc(Cl)c(C)c3)n(Cc3ccc(C)cc3)n1)CC2
InChIInChI=1S/C35H46ClN5O2/c1-6-7-16-40-33(42)31(19-24(2)3)37-34(43)35(40)14-17-39(18-15-35)23-29-21-32(28-12-13-30(36)26(5)20-28)41(38-29)22-27-10-8-25(4)9-11-27/h8-13,20-21,24,31H,6-7,14-19,22-23H2,1-5H3,(H,37,43)/t31-/m0/s1
InChIKeyJVZZHBPLMCKKCB-HKBQPEDESA-N
XLogP6.38
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.24
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58715392) is (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1cc(-c3ccc(Cl)c(C)c3)n(Cc3ccc(C)cc3)n1)CC2.
What is the InChIKey of (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is JVZZHBPLMCKKCB-HKBQPEDESA-N. The full InChI is InChI=1S/C35H46ClN5O2/c1-6-7-16-40-33(42)31(19-24(2)3)37-34(43)35(40)14-17-39(18-15-35)23-29-21-32(28-12-13-30(36)26(5)20-28)41(38-29)22-27-10-8-25(4)9-11-27/h8-13,20-21,24,31H,6-7,14-19,22-23H2,1-5H3,(H,37,43)/t31-/m0/s1.
What are the key properties of (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 604.24 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-9-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58715392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).