(1-propan-2-ylcyclopropyl) 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

C35H41ClN6O4 — CID 11319715

IUPAC(1-propan-2-ylcyclopropyl) 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
SMILESCC(C)C1(OC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C([C@@H](NC(=O)OC4(C)CC4)c4cncn4C)=Cc4cccnc43)CC2)CC1
InChIInChI=1S/C35H41ClN6O4/c1-22(2)35(11-12-35)46-33(44)42-16-14-41(15-17-42)31-25-8-7-24(36)19-26(25)27(18-23-6-5-13-38-29(23)31)30(28-20-37-21-40(28)4)39-32(43)45-34(3)9-10-34/h5-8,13,18-22,30-31H,9-12,14-17H2,1-4H3,(H,39,43)/t30-,31+/m1/s1
InChIKeyHPPBPXVPKOPUDM-JSOSNVBQSA-N
MW645.20 g/mol
LogP6.37
Rot. Bonds7

About (1-propan-2-ylcyclopropyl) 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-propan-2-ylcyclopropyl) 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 11319715) has the molecular formula C35H41ClN6O4 and a molecular weight of 645.20 g/mol. Its IUPAC name is (1-propan-2-ylcyclopropyl) 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-propan-2-ylcyclopropyl) 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 CID11319715
Molecular FormulaC35H41ClN6O4
Molecular Weight645.20 g/mol
Exact Mass644.29
IUPAC Name(1-propan-2-ylcyclopropyl) 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
SMILESCC(C)C1(OC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C([C@@H](NC(=O)OC4(C)CC4)c4cncn4C)=Cc4cccnc43)CC2)CC1
InChIInChI=1S/C35H41ClN6O4/c1-22(2)35(11-12-35)46-33(44)42-16-14-41(15-17-42)31-25-8-7-24(36)19-26(25)27(18-23-6-5-13-38-29(23)31)30(28-20-37-21-40(28)4)39-32(43)45-34(3)9-10-34/h5-8,13,18-22,30-31H,9-12,14-17H2,1-4H3,(H,39,43)/t30-,31+/m1/s1
InChIKeyHPPBPXVPKOPUDM-JSOSNVBQSA-N
XLogP6.37
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.20
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-propan-2-ylcyclopropyl) 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

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylcyclopropyl) 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-propan-2-ylcyclopropyl) 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 11319715) is (1-propan-2-ylcyclopropyl) 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-propan-2-ylcyclopropyl) 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-propan-2-ylcyclopropyl) 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 CC(C)C1(OC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C([C@@H](NC(=O)OC4(C)CC4)c4cncn4C)=Cc4cccnc43)CC2)CC1.
What is the InChIKey of (1-propan-2-ylcyclopropyl) 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 HPPBPXVPKOPUDM-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H41ClN6O4/c1-22(2)35(11-12-35)46-33(44)42-16-14-41(15-17-42)31-25-8-7-24(36)19-26(25)27(18-23-6-5-13-38-29(23)31)30(28-20-37-21-40(28)4)39-32(43)45-34(3)9-10-34/h5-8,13,18-22,30-31H,9-12,14-17H2,1-4H3,(H,39,43)/t30-,31+/m1/s1.
What are the key properties of (1-propan-2-ylcyclopropyl) 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-propan-2-ylcyclopropyl) 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 645.20 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylcyclopropyl) 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 11319715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).