N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide

C24H27N3O3 — CID 155541454

IUPACN-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIInChI=1S/C24H27N3O3/c1-2-18(28)25-20-21-19-14-11-17-24(8-9-26(17)12-13(14)7-10-30-21)15-5-3-4-6-16(15)27(22(19)24)23(20)29/h3-7,14,17,19-22H,2,8-12H2,1H3,(H,25,28)/t14-,17-,19-,20-,21+,22-,24+/m0/s1
InChIKeyZYQOFJMYFTVXSE-ODOYRXLASA-N
MW405.50 g/mol
LogP1.60
Rot. Bonds2

About N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide

N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide (PubChem CID 155541454) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide.

Molecular Properties

Compound NameN-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide
PubChem CID155541454
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIInChI=1S/C24H27N3O3/c1-2-18(28)25-20-21-19-14-11-17-24(8-9-26(17)12-13(14)7-10-30-21)15-5-3-4-6-16(15)27(22(19)24)23(20)29/h3-7,14,17,19-22H,2,8-12H2,1H3,(H,25,28)/t14-,17-,19-,20-,21+,22-,24+/m0/s1
InChIKeyZYQOFJMYFTVXSE-ODOYRXLASA-N
XLogP1.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide?
The IUPAC name of N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide (CID 155541454) is N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide.
What is the SMILES notation for N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide?
The canonical SMILES for N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide is CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54.
What is the InChIKey of N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide?
The InChIKey is ZYQOFJMYFTVXSE-ODOYRXLASA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-18(28)25-20-21-19-14-11-17-24(8-9-26(17)12-13(14)7-10-30-21)15-5-3-4-6-16(15)27(22(19)24)23(20)29/h3-7,14,17,19-22H,2,8-12H2,1H3,(H,25,28)/t14-,17-,19-,20-,21+,22-,24+/m0/s1.
What are the key properties of N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide?
N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide has a molecular weight of 405.50 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,5aS,8aR,13aS,15S,15aR,15bR)-14-oxo-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-15-yl]propanamide is sourced from PubChem (CID 155541454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).