(9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide

C34H42N4O4 — CID 134808587

IUPAC(9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
SMILESCOc1ccc2cc1Nc1ccc(cc1)C[C@H](NCc1ccc3c(c1)CCO3)C(=O)N(C)[C@H](C(=O)NCCC(C)C)C2
InChIInChI=1S/C34H42N4O4/c1-22(2)13-15-35-33(39)30-20-24-7-12-32(41-4)28(19-24)37-27-9-5-23(6-10-27)18-29(34(40)38(30)3)36-21-25-8-11-31-26(17-25)14-16-42-31/h5-12,17,19,22,29-30,36-37H,13-16,18,20-21H2,1-4H3,(H,35,39)/t29-,30-/m0/s1
InChIKeyHBONZJZKJRHSSE-KYJUHHDHSA-N
MW570.73 g/mol
LogP4.62
Rot. Bonds8

About (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide

(9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide (PubChem CID 134808587) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
PubChem CID134808587
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Name(9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
SMILESCOc1ccc2cc1Nc1ccc(cc1)C[C@H](NCc1ccc3c(c1)CCO3)C(=O)N(C)[C@H](C(=O)NCCC(C)C)C2
InChIInChI=1S/C34H42N4O4/c1-22(2)13-15-35-33(39)30-20-24-7-12-32(41-4)28(19-24)37-27-9-5-23(6-10-27)18-29(34(40)38(30)3)36-21-25-8-11-31-26(17-25)14-16-42-31/h5-12,17,19,22,29-30,36-37H,13-16,18,20-21H2,1-4H3,(H,35,39)/t29-,30-/m0/s1
InChIKeyHBONZJZKJRHSSE-KYJUHHDHSA-N
XLogP4.62
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
The IUPAC name of (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide (CID 134808587) is (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide.
What is the SMILES notation for (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
The canonical SMILES for (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide is COc1ccc2cc1Nc1ccc(cc1)C[C@H](NCc1ccc3c(c1)CCO3)C(=O)N(C)[C@H](C(=O)NCCC(C)C)C2.
What is the InChIKey of (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
The InChIKey is HBONZJZKJRHSSE-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-22(2)13-15-35-33(39)30-20-24-7-12-32(41-4)28(19-24)37-27-9-5-23(6-10-27)18-29(34(40)38(30)3)36-21-25-8-11-31-26(17-25)14-16-42-31/h5-12,17,19,22,29-30,36-37H,13-16,18,20-21H2,1-4H3,(H,35,39)/t29-,30-/m0/s1.
What are the key properties of (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide?
(9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide has a molecular weight of 570.73 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S)-12-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-methoxy-10-methyl-N-(3-methylbutyl)-11-oxo-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide is sourced from PubChem (CID 134808587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).