[(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate

C33H45ClN6O5 — CID 143513127

IUPAC[(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate
SMILESC=C(C1C=C(Cl)C=CC1[C@@H](C1NC=CCC=C1C)N1CCN(C(=O)O[C@H]2CCOC2)CC1)[C@@H](NC(=O)COC)c1cncn1C
InChIInChI=1S/C33H45ClN6O5/c1-22-7-5-6-11-36-30(22)32(39-12-14-40(15-13-39)33(42)45-25-10-16-44-19-25)26-9-8-24(34)17-27(26)23(2)31(37-29(41)20-43-4)28-18-35-21-38(28)3/h6-9,11,17-18,21,25-27,30-32,36H,2,5,10,12-16,19-20H2,1,3-4H3,(H,37,41)/t25-,26?,27?,30?,31+,32-/m0/s1
InChIKeyJFUOZKHHXWCOTE-SGYVCUCMSA-N
MW641.21 g/mol
LogP3.44
Rot. Bonds10

About [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate

[(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 143513127) has the molecular formula C33H45ClN6O5 and a molecular weight of 641.21 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate
PubChem CID143513127
Molecular FormulaC33H45ClN6O5
Molecular Weight641.21 g/mol
Exact Mass640.31
IUPAC Name[(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate
SMILESC=C(C1C=C(Cl)C=CC1[C@@H](C1NC=CCC=C1C)N1CCN(C(=O)O[C@H]2CCOC2)CC1)[C@@H](NC(=O)COC)c1cncn1C
InChIInChI=1S/C33H45ClN6O5/c1-22-7-5-6-11-36-30(22)32(39-12-14-40(15-13-39)33(42)45-25-10-16-44-19-25)26-9-8-24(34)17-27(26)23(2)31(37-29(41)20-43-4)28-18-35-21-38(28)3/h6-9,11,17-18,21,25-27,30-32,36H,2,5,10,12-16,19-20H2,1,3-4H3,(H,37,41)/t25-,26?,27?,30?,31+,32-/m0/s1
InChIKeyJFUOZKHHXWCOTE-SGYVCUCMSA-N
XLogP3.44
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.21
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate (CID 143513127) is [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate is C=C(C1C=C(Cl)C=CC1[C@@H](C1NC=CCC=C1C)N1CCN(C(=O)O[C@H]2CCOC2)CC1)[C@@H](NC(=O)COC)c1cncn1C.
What is the InChIKey of [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is JFUOZKHHXWCOTE-SGYVCUCMSA-N. The full InChI is InChI=1S/C33H45ClN6O5/c1-22-7-5-6-11-36-30(22)32(39-12-14-40(15-13-39)33(42)45-25-10-16-44-19-25)26-9-8-24(34)17-27(26)23(2)31(37-29(41)20-43-4)28-18-35-21-38(28)3/h6-9,11,17-18,21,25-27,30-32,36H,2,5,10,12-16,19-20H2,1,3-4H3,(H,37,41)/t25-,26?,27?,30?,31+,32-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate?
[(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 641.21 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 4-[(S)-[4-chloro-6-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-(3-methyl-2,5-dihydro-1H-azepin-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 143513127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).