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

C29H34ClN5O3 — CID 10030088

IUPACtert-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
SMILESCO[C@@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C29H34ClN5O3/c1-29(2,3)38-28(36)35-13-11-34(12-14-35)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(37-5)24-17-31-18-33(24)4/h6-10,15-18,26-27H,11-14H2,1-5H3/t26-,27-/m0/s1
InChIKeyCOHUSASWFICNNZ-SVBPBHIXSA-N
MW536.08 g/mol
LogP5.35
Rot. Bonds4

About 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

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 (PubChem CID 10030088) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10030088
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Nametert-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
SMILESCO[C@@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C29H34ClN5O3/c1-29(2,3)38-28(36)35-13-11-34(12-14-35)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(37-5)24-17-31-18-33(24)4/h6-10,15-18,26-27H,11-14H2,1-5H3/t26-,27-/m0/s1
InChIKeyCOHUSASWFICNNZ-SVBPBHIXSA-N
XLogP5.35
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of 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?
The InChIKey is COHUSASWFICNNZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-29(2,3)38-28(36)35-13-11-34(12-14-35)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-32-25(19)26)27(37-5)24-17-31-18-33(24)4/h6-10,15-18,26-27H,11-14H2,1-5H3/t26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 536.08 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10030088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).