(1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C34H39ClN6O4 — CID 11388045

IUPAC(1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCn1cncc1[C@H](NC(=O)OC1(C)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OCC3(C)CC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H39ClN6O4/c1-33(8-9-33)20-44-32(43)41-15-13-40(14-16-41)30-24-7-6-23(35)18-25(24)26(17-22-5-4-12-37-28(22)30)29(27-19-36-21-39(27)3)38-31(42)45-34(2)10-11-34/h4-7,12,17-19,21,29-30H,8-11,13-16,20H2,1-3H3,(H,38,42)/t29-,30+/m1/s1
InChIKeyIASGPPTVKYOXKO-IHLOFXLRSA-N
MW631.18 g/mol
LogP5.99
Rot. Bonds7

About (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

(1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 11388045) has the molecular formula C34H39ClN6O4 and a molecular weight of 631.18 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID11388045
Molecular FormulaC34H39ClN6O4
Molecular Weight631.18 g/mol
Exact Mass630.27
IUPAC Name(1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCn1cncc1[C@H](NC(=O)OC1(C)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OCC3(C)CC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H39ClN6O4/c1-33(8-9-33)20-44-32(43)41-15-13-40(14-16-41)30-24-7-6-23(35)18-25(24)26(17-22-5-4-12-37-28(22)30)29(27-19-36-21-39(27)3)38-31(42)45-34(2)10-11-34/h4-7,12,17-19,21,29-30H,8-11,13-16,20H2,1-3H3,(H,38,42)/t29-,30+/m1/s1
InChIKeyIASGPPTVKYOXKO-IHLOFXLRSA-N
XLogP5.99
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.18
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 11388045) is (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is Cn1cncc1[C@H](NC(=O)OC1(C)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OCC3(C)CC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is IASGPPTVKYOXKO-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H39ClN6O4/c1-33(8-9-33)20-44-32(43)41-15-13-40(14-16-41)30-24-7-6-23(35)18-25(24)26(17-22-5-4-12-37-28(22)30)29(27-19-36-21-39(27)3)38-31(42)45-34(2)10-11-34/h4-7,12,17-19,21,29-30H,8-11,13-16,20H2,1-3H3,(H,38,42)/t29-,30+/m1/s1.
What are the key properties of (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
(1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 631.18 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 11388045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).