(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide

C30H36N2O7 — CID 129014793

About (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide

(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide (PubChem CID 129014793) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide
• PubChem CID: 129014793
• Molecular Formula: C30H36N2O7
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.25
• IUPAC Name: (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide
• SMILES: COc1ccc(OC)c(NC(=O)/C(C)=C(\O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@@]3(C)O)c1
• InChI: InChI=1S/C30H36N2O7/c1-16(28(35)31-20-14-19(37-3)8-10-22(20)38-4)25(34)27-30-11-12-32(15-17-5-6-17)23(29(30,2)36)13-18-7-9-21(33)26(39-27)24(18)30/h7-10,14,17,23,27,33-34,36H,5-6,11-13,15H2,1-4H3,(H,31,35)/b25-16-/t23-,27+,29-,30+/m1/s1
• InChIKey: BRJKTJMXPNRFFP-VCXDVZPBSA-N
• XLogP: 3.67
• TPSA: 120.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide?

The IUPAC name of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide (CID 129014793) is (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide.

What is the SMILES notation for (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide?

The canonical SMILES for (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide is COc1ccc(OC)c(NC(=O)/C(C)=C(\O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@@]3(C)O)c1.

What is the InChIKey of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide?

The InChIKey is BRJKTJMXPNRFFP-VCXDVZPBSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-16(28(35)31-20-14-19(37-3)8-10-22(20)38-4)25(34)27-30-11-12-32(15-17-5-6-17)23(29(30,2)36)13-18-7-9-21(33)26(39-27)24(18)30/h7-10,14,17,23,27,33-34,36H,5-6,11-13,15H2,1-4H3,(H,31,35)/b25-16-/t23-,27+,29-,30+/m1/s1.

What are the key properties of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide?

(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide has a molecular weight of 536.63 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide is sourced from PubChem (CID 129014793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).