N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid

C28H35NO5 — CID 6446881

IUPACN-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid
SMILESCC(C)N(COCc1c2c(cc3c1CCC3)CCC2)Cc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H31NO.C4H4O4/c1-18(2)25(15-19-8-4-3-5-9-19)17-26-16-24-22-12-6-10-20(22)14-21-11-7-13-23(21)24;5-3(6)1-2-4(7)8/h3-5,8-9,14,18H,6-7,10-13,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDQDSRENDAFIQNU-BTJKTKAUSA-N
MW465.59 g/mol
LogP4.76
Rot. Bonds9

About N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid

N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid (PubChem CID 6446881) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid
PubChem CID6446881
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC NameN-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid
SMILESCC(C)N(COCc1c2c(cc3c1CCC3)CCC2)Cc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H31NO.C4H4O4/c1-18(2)25(15-19-8-4-3-5-9-19)17-26-16-24-22-12-6-10-20(22)14-21-11-7-13-23(21)24;5-3(6)1-2-4(7)8/h3-5,8-9,14,18H,6-7,10-13,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDQDSRENDAFIQNU-BTJKTKAUSA-N
XLogP4.76
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid?
The IUPAC name of N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid (CID 6446881) is N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid?
The canonical SMILES for N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid is CC(C)N(COCc1c2c(cc3c1CCC3)CCC2)Cc1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid?
The InChIKey is DQDSRENDAFIQNU-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H31NO.C4H4O4/c1-18(2)25(15-19-8-4-3-5-9-19)17-26-16-24-22-12-6-10-20(22)14-21-11-7-13-23(21)24;5-3(6)1-2-4(7)8/h3-5,8-9,14,18H,6-7,10-13,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid?
N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid has a molecular weight of 465.59 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 6446881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).