tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate

C35H45ClN6O3 — CID 10211451

About tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate

tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 10211451) has the molecular formula C35H45ClN6O3 and a molecular weight of 633.24 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate
• PubChem CID: 10211451
• Molecular Formula: C35H45ClN6O3
• Molecular Weight: 633.24 g/mol
• Exact Mass: 632.32
• IUPAC Name: tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate
• SMILES: CCn1cncc1CCN(CC1CC1)C(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H45ClN6O3/c1-5-39-23-37-20-28(39)14-16-41(21-24-8-9-24)33(43)30-22-40(17-18-42(30)34(44)45-35(2,3)4)32-29-13-12-27(36)19-26(29)11-10-25-7-6-15-38-31(25)32/h6-7,12-13,15,19-20,23-24,30,32H,5,8-11,14,16-18,21-22H2,1-4H3/t30-,32+/m1/s1
• InChIKey: NJKUBSQCQLPAOA-BHYZAODMSA-N
• XLogP: 5.54
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.24
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate (CID 10211451) is tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate is CCn1cncc1CCN(CC1CC1)C(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate?

The InChIKey is NJKUBSQCQLPAOA-BHYZAODMSA-N. The full InChI is InChI=1S/C35H45ClN6O3/c1-5-39-23-37-20-28(39)14-16-41(21-24-8-9-24)33(43)30-22-40(17-18-42(30)34(44)45-35(2,3)4)32-29-13-12-27(36)19-26(29)11-10-25-7-6-15-38-31(25)32/h6-7,12-13,15,19-20,23-24,30,32H,5,8-11,14,16-18,21-22H2,1-4H3/t30-,32+/m1/s1.

What are the key properties of tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate?

tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 633.24 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[cyclopropylmethyl-[2-(3-ethylimidazol-4-yl)ethyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 10211451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).