tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate

C31H34ClN7O3 — CID 169075211

About tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 169075211) has the molecular formula C31H34ClN7O3 and a molecular weight of 588.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate
• PubChem CID: 169075211
• Molecular Formula: C31H34ClN7O3
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.24
• IUPAC Name: tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate
• SMILES: COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1/N=c1\ncc2cc(-c3ccccc3Cl)c3n(c-2n1)CCN3
• InChI: InChI=1S/C31H34ClN7O3/c1-31(2,3)42-30(40)38-15-13-37(14-16-38)21-9-10-25(26(18-21)41-4)35-29-34-19-20-17-23(22-7-5-6-8-24(22)32)28-33-11-12-39(28)27(20)36-29/h5-10,17-19,33H,11-16H2,1-4H3/b35-29+
• InChIKey: KCKLIZTVABQYRI-OZMGXUMRSA-N
• XLogP: 5.43
• TPSA: 97.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate (CID 169075211) is tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate is COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1/N=c1\ncc2cc(-c3ccccc3Cl)c3n(c-2n1)CCN3.

What is the InChIKey of tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate?

The InChIKey is KCKLIZTVABQYRI-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H34ClN7O3/c1-31(2,3)42-30(40)38-15-13-37(14-16-38)21-9-10-25(26(18-21)41-4)35-29-34-19-20-17-23(22-7-5-6-8-24(22)32)28-33-11-12-39(28)27(20)36-29/h5-10,17-19,33H,11-16H2,1-4H3/b35-29+.

What are the key properties of tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 588.11 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[7-(2-chlorophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169075211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).