(4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

C29H29N3O3 — CID 100795722

IUPAC(4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESCOc1ccc(/C=N/c2ccc3c(c2)[C@@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@@H]7[C@@H]6C[C@@H]54)cc1
InChIInChI=1S/C29H29N3O3/c1-34-20-5-2-17(3-6-20)15-30-19-4-7-23-22(12-19)29-9-10-31-16-18-8-11-35-24-14-26(33)32(23)28(29)27(24)21(18)13-25(29)31/h2-8,12,15,21,24-25,27-28H,9-11,13-14,16H2,1H3/b30-15+/t21-,24-,25-,27-,28-,29-/m1/s1
InChIKeyQELIINZXEUUVJI-UZZUZGQPSA-N
MW467.57 g/mol
LogP3.85
Rot. Bonds3

About (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

(4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (PubChem CID 100795722) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.

Molecular Properties

Compound Name(4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID100795722
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name(4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESCOc1ccc(/C=N/c2ccc3c(c2)[C@@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@@H]7[C@@H]6C[C@@H]54)cc1
InChIInChI=1S/C29H29N3O3/c1-34-20-5-2-17(3-6-20)15-30-19-4-7-23-22(12-19)29-9-10-31-16-18-8-11-35-24-14-26(33)32(23)28(29)27(24)21(18)13-25(29)31/h2-8,12,15,21,24-25,27-28H,9-11,13-14,16H2,1H3/b30-15+/t21-,24-,25-,27-,28-,29-/m1/s1
InChIKeyQELIINZXEUUVJI-UZZUZGQPSA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The IUPAC name of (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (CID 100795722) is (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.
What is the SMILES notation for (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The canonical SMILES for (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is COc1ccc(/C=N/c2ccc3c(c2)[C@@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@@H]7[C@@H]6C[C@@H]54)cc1.
What is the InChIKey of (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The InChIKey is QELIINZXEUUVJI-UZZUZGQPSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-34-20-5-2-17(3-6-20)15-30-19-4-7-23-22(12-19)29-9-10-31-16-18-8-11-35-24-14-26(33)32(23)28(29)27(24)21(18)13-25(29)31/h2-8,12,15,21,24-25,27-28H,9-11,13-14,16H2,1H3/b30-15+/t21-,24-,25-,27-,28-,29-/m1/s1.
What are the key properties of (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
(4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one has a molecular weight of 467.57 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,8aR,13aR,15aR,15bS)-10-[(4-methoxyphenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is sourced from PubChem (CID 100795722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).