[(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate

C29H38ClN5O5 — CID 143001815

IUPAC[(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate
SMILESC=CC[C@H](c1ccc(Cl)cc1C(=C)[C@@H](NC(=O)COC)c1cncn1C)N1CCN(C(=O)O[C@@H]2CCOC2)CC1
InChIInChI=1S/C29H38ClN5O5/c1-5-6-25(34-10-12-35(13-11-34)29(37)40-22-9-14-39-17-22)23-8-7-21(30)15-24(23)20(2)28(32-27(36)18-38-4)26-16-31-19-33(26)3/h5,7-8,15-16,19,22,25,28H,1-2,6,9-14,17-18H2,3-4H3,(H,32,36)/t22-,25-,28-/m1/s1
InChIKeyFJHDPEYJIKHNFT-WSOLHVCVSA-N
MW572.11 g/mol
LogP3.75
Rot. Bonds11

About [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate

[(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate (PubChem CID 143001815) has the molecular formula C29H38ClN5O5 and a molecular weight of 572.11 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate
PubChem CID143001815
Molecular FormulaC29H38ClN5O5
Molecular Weight572.11 g/mol
Exact Mass571.26
IUPAC Name[(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate
SMILESC=CC[C@H](c1ccc(Cl)cc1C(=C)[C@@H](NC(=O)COC)c1cncn1C)N1CCN(C(=O)O[C@@H]2CCOC2)CC1
InChIInChI=1S/C29H38ClN5O5/c1-5-6-25(34-10-12-35(13-11-34)29(37)40-22-9-14-39-17-22)23-8-7-21(30)15-24(23)20(2)28(32-27(36)18-38-4)26-16-31-19-33(26)3/h5,7-8,15-16,19,22,25,28H,1-2,6,9-14,17-18H2,3-4H3,(H,32,36)/t22-,25-,28-/m1/s1
InChIKeyFJHDPEYJIKHNFT-WSOLHVCVSA-N
XLogP3.75
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.11
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide
CID 143201091
N-[(1R)-2-[5-chloro-2-[(Z)-pent-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide
CID 143201059
[(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
oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 89217830
butane;(1Z,3Z)-6-[4-chloro-2-[3-(methylamino)-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]-6-(1-methylpiperidin-4-yl)hexa-1,3-dien-1-amine
CID 143252249
N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide
CID 143001860
N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate
CID 143200922
2,2-dimethylpropyl 4-[(Z)-3-methyl-1-[4-methyl-2-[3-[(2-methylaziridin-2-yl)oxycarbonylamino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]pent-3-enyl]piperidine-1-carboxylate;ethane;ethenamine
CID 143252199
cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate
CID 142278002
cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 89343891
(1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(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 11169512
tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
CID 142177485

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate?
The IUPAC name of [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate (CID 143001815) is [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate.
What is the SMILES notation for [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate?
The canonical SMILES for [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate is C=CC[C@H](c1ccc(Cl)cc1C(=C)[C@@H](NC(=O)COC)c1cncn1C)N1CCN(C(=O)O[C@@H]2CCOC2)CC1.
What is the InChIKey of [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate?
The InChIKey is FJHDPEYJIKHNFT-WSOLHVCVSA-N. The full InChI is InChI=1S/C29H38ClN5O5/c1-5-6-25(34-10-12-35(13-11-34)29(37)40-22-9-14-39-17-22)23-8-7-21(30)15-24(23)20(2)28(32-27(36)18-38-4)26-16-31-19-33(26)3/h5,7-8,15-16,19,22,25,28H,1-2,6,9-14,17-18H2,3-4H3,(H,32,36)/t22-,25-,28-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate?
[(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate has a molecular weight of 572.11 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 143001815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).