methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate

C25H31NO4 — CID 157414906

About methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate

methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate (PubChem CID 157414906) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate
• PubChem CID: 157414906
• Molecular Formula: C25H31NO4
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.23
• IUPAC Name: methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cc(C)c(O)c2c1CC1C3CCC(=O)CC23CCN1CC1CC1
• InChI: InChI=1S/C25H31NO4/c1-15-11-17(5-8-22(28)30-2)19-12-21-20-7-6-18(27)13-25(20,23(19)24(15)29)9-10-26(21)14-16-3-4-16/h5,8,11,16,20-21,29H,3-4,6-7,9-10,12-14H2,1-2H3/b8-5+
• InChIKey: BOSOPIGDKYXKSW-VMPITWQZSA-N
• XLogP: 3.53
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate (CID 157414906) is methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate is COC(=O)/C=C/c1cc(C)c(O)c2c1CC1C3CCC(=O)CC23CCN1CC1CC1.

What is the InChIKey of methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate?

The InChIKey is BOSOPIGDKYXKSW-VMPITWQZSA-N. The full InChI is InChI=1S/C25H31NO4/c1-15-11-17(5-8-22(28)30-2)19-12-21-20-7-6-18(27)13-25(20,23(19)24(15)29)9-10-26(21)14-16-3-4-16/h5,8,11,16,20-21,29H,3-4,6-7,9-10,12-14H2,1-2H3/b8-5+.

What are the key properties of methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate?

methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate has a molecular weight of 409.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate is sourced from PubChem (CID 157414906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).