cyclopropylmethyl 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

C33H37ClN6O4 — CID 11192850

IUPACcyclopropylmethyl 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)OCC3CC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H37ClN6O4/c1-33(9-10-33)44-31(41)37-29(27-18-35-20-38(27)2)26-16-22-4-3-11-36-28(22)30(24-8-7-23(34)17-25(24)26)39-12-14-40(15-13-39)32(42)43-19-21-5-6-21/h3-4,7-8,11,16-18,20-21,29-30H,5-6,9-10,12-15,19H2,1-2H3,(H,37,41)/t29-,30+/m1/s1
InChIKeyFAKPWELKLPPZKT-IHLOFXLRSA-N
MW617.15 g/mol
LogP5.60
Rot. Bonds7

About cyclopropylmethyl 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

cyclopropylmethyl 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 11192850) has the molecular formula C33H37ClN6O4 and a molecular weight of 617.15 g/mol. Its IUPAC name is cyclopropylmethyl 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 Namecyclopropylmethyl 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 CID11192850
Molecular FormulaC33H37ClN6O4
Molecular Weight617.15 g/mol
Exact Mass616.26
IUPAC Namecyclopropylmethyl 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)OCC3CC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H37ClN6O4/c1-33(9-10-33)44-31(41)37-29(27-18-35-20-38(27)2)26-16-22-4-3-11-36-28(22)30(24-8-7-23(34)17-25(24)26)39-12-14-40(15-13-39)32(42)43-19-21-5-6-21/h3-4,7-8,11,16-18,20-21,29-30H,5-6,9-10,12-15,19H2,1-2H3,(H,37,41)/t29-,30+/m1/s1
InChIKeyFAKPWELKLPPZKT-IHLOFXLRSA-N
XLogP5.60
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.15
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyclopropylmethyl 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 cyclopropylmethyl 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 cyclopropylmethyl 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 11192850) is cyclopropylmethyl 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 cyclopropylmethyl 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 cyclopropylmethyl 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)OCC3CC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of cyclopropylmethyl 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 FAKPWELKLPPZKT-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H37ClN6O4/c1-33(9-10-33)44-31(41)37-29(27-18-35-20-38(27)2)26-16-22-4-3-11-36-28(22)30(24-8-7-23(34)17-25(24)26)39-12-14-40(15-13-39)32(42)43-19-21-5-6-21/h3-4,7-8,11,16-18,20-21,29-30H,5-6,9-10,12-15,19H2,1-2H3,(H,37,41)/t29-,30+/m1/s1.
What are the key properties of cyclopropylmethyl 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?
cyclopropylmethyl 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 617.15 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 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 11192850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).