N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide

C24H31N3O4 — CID 10526419

IUPACN-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide
SMILESCOc1cc(N)c(C(=O)NCCN2C[C@@H]3CCc4c(OC)cccc4[C@@H]3C2)cc1OC
InChIInChI=1S/C24H31N3O4/c1-29-21-6-4-5-16-17(21)8-7-15-13-27(14-19(15)16)10-9-26-24(28)18-11-22(30-2)23(31-3)12-20(18)25/h4-6,11-12,15,19H,7-10,13-14,25H2,1-3H3,(H,26,28)/t15-,19+/m0/s1
InChIKeyRLJXOVFXQJQZMU-HNAYVOBHSA-N
MW425.53 g/mol
LogP2.69
Rot. Bonds7

About N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide

N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide (PubChem CID 10526419) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide
PubChem CID10526419
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide
SMILESCOc1cc(N)c(C(=O)NCCN2C[C@@H]3CCc4c(OC)cccc4[C@@H]3C2)cc1OC
InChIInChI=1S/C24H31N3O4/c1-29-21-6-4-5-16-17(21)8-7-15-13-27(14-19(15)16)10-9-26-24(28)18-11-22(30-2)23(31-3)12-20(18)25/h4-6,11-12,15,19H,7-10,13-14,25H2,1-3H3,(H,26,28)/t15-,19+/m0/s1
InChIKeyRLJXOVFXQJQZMU-HNAYVOBHSA-N
XLogP2.69
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide?
The IUPAC name of N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide (CID 10526419) is N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide is COc1cc(N)c(C(=O)NCCN2C[C@@H]3CCc4c(OC)cccc4[C@@H]3C2)cc1OC.
What is the InChIKey of N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide?
The InChIKey is RLJXOVFXQJQZMU-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-29-21-6-4-5-16-17(21)8-7-15-13-27(14-19(15)16)10-9-26-24(28)18-11-22(30-2)23(31-3)12-20(18)25/h4-6,11-12,15,19H,7-10,13-14,25H2,1-3H3,(H,26,28)/t15-,19+/m0/s1.
What are the key properties of N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide?
N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide has a molecular weight of 425.53 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide is sourced from PubChem (CID 10526419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).