(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C30H33N7O4 — CID 146416368

About (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146416368) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 146416368
• Molecular Formula: C30H33N7O4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.26
• IUPAC Name: (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCCNC(=O)/C=C/c1ccccc1)CO3
• InChI: InChI=1S/C30H33N7O4/c1-3-36-24(15-19(2)35-36)29(40)34-30-33-23-16-21(28(31)39)17-25-27(23)37(30)22(18-41-25)11-7-8-14-32-26(38)13-12-20-9-5-4-6-10-20/h4-6,9-10,12-13,15-17,22H,3,7-8,11,14,18H2,1-2H3,(H2,31,39)(H,32,38)(H,33,34,40)/b13-12+/t22-/m0/s1
• InChIKey: CPEZVUVVXVTJMV-GNNUASRNSA-N
• XLogP: 3.85
• TPSA: 146.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146416368) is (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCCNC(=O)/C=C/c1ccccc1)CO3.

What is the InChIKey of (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is CPEZVUVVXVTJMV-GNNUASRNSA-N. The full InChI is InChI=1S/C30H33N7O4/c1-3-36-24(15-19(2)35-36)29(40)34-30-33-23-16-21(28(31)39)17-25-27(23)37(30)22(18-41-25)11-7-8-14-32-26(38)13-12-20-9-5-4-6-10-20/h4-6,9-10,12-13,15-17,22H,3,7-8,11,14,18H2,1-2H3,(H2,31,39)(H,32,38)(H,33,34,40)/b13-12+/t22-/m0/s1.

What are the key properties of (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146416368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).