4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide

C35H45ClN8O2 — CID 10372013

IUPAC4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C35H45ClN8O2/c1-35(2,3)41-33(45)40-31(29-21-37-22-42(29)4)28-19-23-9-8-14-38-30(23)32(26-13-12-24(36)20-27(26)28)43-15-17-44(18-16-43)34(46)39-25-10-6-5-7-11-25/h8-9,12-14,19-22,25,31-32H,5-7,10-11,15-18H2,1-4H3,(H,39,46)(H2,40,41,45)/t31?,32-/m0/s1
InChIKeyUVTPRWUWJQFCQK-JYUUXGOASA-N
MW645.25 g/mol
LogP5.91
Rot. Bonds5

About 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide

4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 10372013) has the molecular formula C35H45ClN8O2 and a molecular weight of 645.25 g/mol. Its IUPAC name is 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID10372013
Molecular FormulaC35H45ClN8O2
Molecular Weight645.25 g/mol
Exact Mass644.34
IUPAC Name4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C35H45ClN8O2/c1-35(2,3)41-33(45)40-31(29-21-37-22-42(29)4)28-19-23-9-8-14-38-30(23)32(26-13-12-24(36)20-27(26)28)43-15-17-44(18-16-43)34(46)39-25-10-6-5-7-11-25/h8-9,12-14,19-22,25,31-32H,5-7,10-11,15-18H2,1-4H3,(H,39,46)(H2,40,41,45)/t31?,32-/m0/s1
InChIKeyUVTPRWUWJQFCQK-JYUUXGOASA-N
XLogP5.91
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.25
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide (CID 10372013) is 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide is Cn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is UVTPRWUWJQFCQK-JYUUXGOASA-N. The full InChI is InChI=1S/C35H45ClN8O2/c1-35(2,3)41-33(45)40-31(29-21-37-22-42(29)4)28-19-23-9-8-14-38-30(23)32(26-13-12-24(36)20-27(26)28)43-15-17-44(18-16-43)34(46)39-25-10-6-5-7-11-25/h8-9,12-14,19-22,25,31-32H,5-7,10-11,15-18H2,1-4H3,(H,39,46)(H2,40,41,45)/t31?,32-/m0/s1.
What are the key properties of 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide?
4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 645.25 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 10372013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).