tert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C32H39ClN6O4 — CID 71121489

IUPACtert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C32H39ClN6O4/c1-20(2)42-30(40)36-28(26-18-34-19-37(26)6)25-16-21-8-7-11-35-27(21)29(23-10-9-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(3,4)5/h7-11,16-20,28-29H,12-15H2,1-6H3,(H,36,40)
InChIKeyMISFQEARDYQFLV-UHFFFAOYSA-N
MW607.16 g/mol
LogP5.84
Rot. Bonds5

About tert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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 71121489) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.16 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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 CID71121489
Molecular FormulaC32H39ClN6O4
Molecular Weight607.16 g/mol
Exact Mass606.27
IUPAC Nametert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C32H39ClN6O4/c1-20(2)42-30(40)36-28(26-18-34-19-37(26)6)25-16-21-8-7-11-35-27(21)29(23-10-9-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(3,4)5/h7-11,16-20,28-29H,12-15H2,1-6H3,(H,36,40)
InChIKeyMISFQEARDYQFLV-UHFFFAOYSA-N
XLogP5.84
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.16
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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 tert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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 71121489) is tert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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 CC(C)OC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of tert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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 MISFQEARDYQFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O4/c1-20(2)42-30(40)36-28(26-18-34-19-37(26)6)25-16-21-8-7-11-35-27(21)29(23-10-9-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(3,4)5/h7-11,16-20,28-29H,12-15H2,1-6H3,(H,36,40).
What are the key properties of tert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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 607.16 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)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 71121489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).