(12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C31H33ClN8O3 — CID 156520945

About (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520945) has the molecular formula C31H33ClN8O3 and a molecular weight of 601.11 g/mol. Its IUPAC name is (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156520945
• Molecular Formula: C31H33ClN8O3
• Molecular Weight: 601.11 g/mol
• Exact Mass: 600.24
• IUPAC Name: (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: [H]/N=C/c1c(N)ccc(C)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)C=C)C[C@@H]3C)nc(=O)n3c2c1OC[C@H]3Cn1cccn1
• InChI: InChI=1S/C31H33ClN8O3/c1-5-25(41)38-13-19(4)39(14-18(38)3)30-21-11-23(32)27(26-17(2)7-8-24(34)22(26)12-33)29-28(21)40(31(42)36-30)20(16-43-29)15-37-10-6-9-35-37/h5-12,18-20,33H,1,13-16,34H2,2-4H3/b33-12+/t18-,19+,20-/m1/s1
• InChIKey: ZRERDNDISYXKND-IJXWUTRSSA-N
• XLogP: 4.05
• TPSA: 135.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.11
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520945) is (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is [H]/N=C/c1c(N)ccc(C)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)C=C)C[C@@H]3C)nc(=O)n3c2c1OC[C@H]3Cn1cccn1.

What is the InChIKey of (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is ZRERDNDISYXKND-IJXWUTRSSA-N. The full InChI is InChI=1S/C31H33ClN8O3/c1-5-25(41)38-13-19(4)39(14-18(38)3)30-21-11-23(32)27(26-17(2)7-8-24(34)22(26)12-33)29-28(21)40(31(42)36-30)20(16-43-29)15-37-10-6-9-35-37/h5-12,18-20,33H,1,13-16,34H2,2-4H3/b33-12+/t18-,19+,20-/m1/s1.

What are the key properties of (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 601.11 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrazol-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156520945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).