tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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

C33H39ClN6O4 — CID 11296510

IUPACtert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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)OCC1CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H39ClN6O4/c1-33(2,3)44-32(42)40-14-12-39(13-15-40)30-24-10-9-23(34)17-25(24)26(16-22-6-5-11-36-28(22)30)29(27-18-35-20-38(27)4)37-31(41)43-19-21-7-8-21/h5-6,9-11,16-18,20-21,29-30H,7-8,12-15,19H2,1-4H3,(H,37,41)/t29-,30+/m1/s1
InChIKeyUNZHGRMXXJSCBO-IHLOFXLRSA-N
MW619.17 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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

tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 11296510) has the molecular formula C33H39ClN6O4 and a molecular weight of 619.17 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 Nametert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 CID11296510
Molecular FormulaC33H39ClN6O4
Molecular Weight619.17 g/mol
Exact Mass618.27
IUPAC Nametert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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)OCC1CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H39ClN6O4/c1-33(2,3)44-32(42)40-14-12-39(13-15-40)30-24-10-9-23(34)17-25(24)26(16-22-6-5-11-36-28(22)30)29(27-18-35-20-38(27)4)37-31(41)43-19-21-7-8-21/h5-6,9-11,16-18,20-21,29-30H,7-8,12-15,19H2,1-4H3,(H,37,41)/t29-,30+/m1/s1
InChIKeyUNZHGRMXXJSCBO-IHLOFXLRSA-N
XLogP5.84
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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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Related Compounds

tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate
CID 44593866
propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-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]piperazine-1-carboxylate
CID 59122524
propan-2-yl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-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]piperazine-1-carboxylate
CID 59122532
tert-butyl 4-[(2S)-13-chloro-10-[(S)-methoxy-(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 10030088
tert-butyl 4-[(2S)-13-chloro-10-[(R)-methoxy-(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 10414799
tert-butyl 4-[(2S)-13-chloro-10-[(S)-hydroxy-(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 46231898
[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone
CID 10573470
tert-butyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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]piperazin-4-ium-1-carboxylate
CID 72200122
Ethyl 4-[[2-(4-chlorophenyl)-6-cyclopropylimidazo[1,2-a]pyrazin-3-yl]methyl]piperazine-1-carboxylate
CID 121309799
2-[2-(3-chlorophenyl)-4-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580711
2-[2-(3-chlorophenyl)-4-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 86580712
[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-imidazol-1-ylmethanone
CID 118728499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 11296510) is tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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)OCC1CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 UNZHGRMXXJSCBO-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H39ClN6O4/c1-33(2,3)44-32(42)40-14-12-39(13-15-40)30-24-10-9-23(34)17-25(24)26(16-22-6-5-11-36-28(22)30)29(27-18-35-20-38(27)4)37-31(41)43-19-21-7-8-21/h5-6,9-11,16-18,20-21,29-30H,7-8,12-15,19H2,1-4H3,(H,37,41)/t29-,30+/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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?
tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 619.17 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropylmethoxycarbonylamino)-(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 11296510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).