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

C32H40ClN7O3 — CID 59677613

About tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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 59677613) has the molecular formula C32H40ClN7O3 and a molecular weight of 606.17 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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 Name: tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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: 59677613
• Molecular Formula: C32H40ClN7O3
• Molecular Weight: 606.17 g/mol
• Exact Mass: 605.29
• IUPAC Name: tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)NC(=O)NC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
• InChI: InChI=1S/C32H40ClN7O3/c1-20(2)36-30(41)37-28(26-18-34-19-38(26)6)25-16-21-8-7-11-35-27(21)29(23-10-9-22(33)17-24(23)25)39-12-14-40(15-13-39)31(42)43-32(3,4)5/h7-11,16-20,28-29H,12-15H2,1-6H3,(H2,36,37,41)/t28?,29-/m0/s1
• InChIKey: IXGOKSVUPQHXMX-XIJSCUBXSA-N
• XLogP: 5.41
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.17
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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 59677613) is tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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)NC(=O)NC(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-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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 IXGOKSVUPQHXMX-XIJSCUBXSA-N. The full InChI is InChI=1S/C32H40ClN7O3/c1-20(2)36-30(41)37-28(26-18-34-19-38(26)6)25-16-21-8-7-11-35-27(21)29(23-10-9-22(33)17-24(23)25)39-12-14-40(15-13-39)31(42)43-32(3,4)5/h7-11,16-20,28-29H,12-15H2,1-6H3,(H2,36,37,41)/t28?,29-/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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 606.17 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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 59677613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).