(8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide

C33H32N2O7 — CID 87502299

IUPAC(8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccccc13)OC1=CC(=O)/C(=C(/C)NOCC3CC3)C(=O)[C@]12C
InChIInChI=1S/C33H32N2O7/c1-17-9-12-20-7-5-6-8-21(20)22(17)15-34-32(39)28-25(40-4)13-24(37)29-30(28)42-26-14-23(36)27(31(38)33(26,29)3)18(2)35-41-16-19-10-11-19/h5-9,12-14,19,35,37H,10-11,15-16H2,1-4H3,(H,34,39)/b27-18+/t33-/m1/s1
InChIKeyYANLKZVBHMKHNB-SECQYBASSA-N
MW568.63 g/mol
LogP4.68
Rot. Bonds8

About (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide

(8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide (PubChem CID 87502299) has the molecular formula C33H32N2O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide.

Molecular Properties

Compound Name(8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide
PubChem CID87502299
Molecular FormulaC33H32N2O7
Molecular Weight568.63 g/mol
Exact Mass568.22
IUPAC Name(8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide
SMILESCOc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccccc13)OC1=CC(=O)/C(=C(/C)NOCC3CC3)C(=O)[C@]12C
InChIInChI=1S/C33H32N2O7/c1-17-9-12-20-7-5-6-8-21(20)22(17)15-34-32(39)28-25(40-4)13-24(37)29-30(28)42-26-14-23(36)27(31(38)33(26,29)3)18(2)35-41-16-19-10-11-19/h5-9,12-14,19,35,37H,10-11,15-16H2,1-4H3,(H,34,39)/b27-18+/t33-/m1/s1
InChIKeyYANLKZVBHMKHNB-SECQYBASSA-N
XLogP4.68
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(9aS)-8-acetyl-1-hydroxy-N-[(2-hydroxynaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91272974
(9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91074912
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide
CID 86627114
(9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627136
(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxo-N-[(2,3,4,5,6-pentamethylphenyl)methyl]dibenzofuran-4-carboxamide
CID 90984483
(9aS)-8-acetyl-N-[(2,6-dichlorophenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87503163
(9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91375577
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627085
(9aS)-8-acetyl-N-[(4-bromonaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91051266
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627121
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 87502533
(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91937093

Frequently Asked Questions

What is the IUPAC name of (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide?
The IUPAC name of (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide (CID 87502299) is (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide.
What is the SMILES notation for (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide?
The canonical SMILES for (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccccc13)OC1=CC(=O)/C(=C(/C)NOCC3CC3)C(=O)[C@]12C.
What is the InChIKey of (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide?
The InChIKey is YANLKZVBHMKHNB-SECQYBASSA-N. The full InChI is InChI=1S/C33H32N2O7/c1-17-9-12-20-7-5-6-8-21(20)22(17)15-34-32(39)28-25(40-4)13-24(37)29-30(28)42-26-14-23(36)27(31(38)33(26,29)3)18(2)35-41-16-19-10-11-19/h5-9,12-14,19,35,37H,10-11,15-16H2,1-4H3,(H,34,39)/b27-18+/t33-/m1/s1.
What are the key properties of (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide?
(8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,9aS)-8-[1-(cyclopropylmethoxyamino)ethylidene]-1-hydroxy-3-methoxy-9a-methyl-N-[(2-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide is sourced from PubChem (CID 87502299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).