7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

C32H35ClN8O3 — CID 167020574

About 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (PubChem CID 167020574) has the molecular formula C32H35ClN8O3 and a molecular weight of 615.14 g/mol. Its IUPAC name is 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

Molecular Properties

• Compound Name: 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
• PubChem CID: 167020574
• Molecular Formula: C32H35ClN8O3
• Molecular Weight: 615.14 g/mol
• Exact Mass: 614.25
• IUPAC Name: 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
• SMILES: C=CC(=O)N1CCN(C2=C(C#N)C(O)N3c4c2cc(Cl)c(-c2c(C)ccc5n[nH]nc25)c4OCC3CN2CCCC2)[C@@H](C)C1
• InChI: InChI=1S/C32H35ClN8O3/c1-4-25(42)39-11-12-40(19(3)15-39)29-21-13-23(33)27(26-18(2)7-8-24-28(26)36-37-35-24)31-30(21)41(32(43)22(29)14-34)20(17-44-31)16-38-9-5-6-10-38/h4,7-8,13,19-20,32,43H,1,5-6,9-12,15-17H2,2-3H3,(H,35,36,37)/t19-,20?,32?/m0/s1
• InChIKey: AZCOFNWKQBHXRA-ZHEPEKAFSA-N
• XLogP: 3.54
• TPSA: 124.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.14
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The IUPAC name of 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (CID 167020574) is 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

What is the SMILES notation for 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The canonical SMILES for 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is C=CC(=O)N1CCN(C2=C(C#N)C(O)N3c4c2cc(Cl)c(-c2c(C)ccc5n[nH]nc25)c4OCC3CN2CCCC2)[C@@H](C)C1.

What is the InChIKey of 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The InChIKey is AZCOFNWKQBHXRA-ZHEPEKAFSA-N. The full InChI is InChI=1S/C32H35ClN8O3/c1-4-25(42)39-11-12-40(19(3)15-39)29-21-13-23(33)27(26-18(2)7-8-24-28(26)36-37-35-24)31-30(21)41(32(43)22(29)14-34)20(17-44-31)16-38-9-5-6-10-38/h4,7-8,13,19-20,32,43H,1,5-6,9-12,15-17H2,2-3H3,(H,35,36,37)/t19-,20?,32?/m0/s1.

What are the key properties of 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile has a molecular weight of 615.14 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-12-hydroxy-6-(5-methyl-2H-benzotriazol-4-yl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is sourced from PubChem (CID 167020574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).