4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide

C33H31ClN8O2 — CID 59677150

IUPAC4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C(C(NC(C)=O)c4cncn4C)=Cc4cccnc43)CC2)cc1
InChIInChI=1S/C33H31ClN8O2/c1-21(43)38-31(29-19-36-20-40(29)3)28-17-22-5-4-12-37-30(22)32(26-11-6-23(34)18-27(26)28)41-13-15-42(16-14-41)33(44)39-25-9-7-24(35-2)8-10-25/h4-12,17-20,31-32H,13-16H2,1,3H3,(H,38,43)(H,39,44)/t31?,32-/m0/s1
InChIKeyHASBSMABIILIOE-JYUUXGOASA-N
MW607.12 g/mol
LogP5.69
Rot. Bonds5

About 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide

4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide (PubChem CID 59677150) has the molecular formula C33H31ClN8O2 and a molecular weight of 607.12 g/mol. Its IUPAC name is 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide
PubChem CID59677150
Molecular FormulaC33H31ClN8O2
Molecular Weight607.12 g/mol
Exact Mass606.23
IUPAC Name4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C(C(NC(C)=O)c4cncn4C)=Cc4cccnc43)CC2)cc1
InChIInChI=1S/C33H31ClN8O2/c1-21(43)38-31(29-19-36-20-40(29)3)28-17-22-5-4-12-37-30(22)32(26-11-6-23(34)18-27(26)28)41-13-15-42(16-14-41)33(44)39-25-9-7-24(35-2)8-10-25/h4-12,17-20,31-32H,13-16H2,1,3H3,(H,38,43)(H,39,44)/t31?,32-/m0/s1
InChIKeyHASBSMABIILIOE-JYUUXGOASA-N
XLogP5.69
TPSA99.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.12
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide (CID 59677150) is 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide is [C-]#[N+]c1ccc(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C(C(NC(C)=O)c4cncn4C)=Cc4cccnc43)CC2)cc1.
What is the InChIKey of 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide?
The InChIKey is HASBSMABIILIOE-JYUUXGOASA-N. The full InChI is InChI=1S/C33H31ClN8O2/c1-21(43)38-31(29-19-36-20-40(29)3)28-17-22-5-4-12-37-30(22)32(26-11-6-23(34)18-27(26)28)41-13-15-42(16-14-41)33(44)39-25-9-7-24(35-2)8-10-25/h4-12,17-20,31-32H,13-16H2,1,3H3,(H,38,43)(H,39,44)/t31?,32-/m0/s1.
What are the key properties of 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide?
4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide has a molecular weight of 607.12 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-10-[acetamido-(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-(4-isocyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59677150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).