N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C30H35N3O5 — CID 58622205

IUPACN-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2cc3ccccc3c[n+]2[O-])C[C@@H]2C[C@@H]3CCCC[C@@H]3N2)cc2c1OC(C)(C)O2
InChIInChI=1S/C30H35N3O5/c1-30(2)37-27-15-22(14-26(36-3)28(27)38-30)29(34)32(17-23-12-20-9-6-7-11-25(20)31-23)18-24-13-19-8-4-5-10-21(19)16-33(24)35/h4-5,8,10,13-16,20,23,25,31H,6-7,9,11-12,17-18H2,1-3H3/t20-,23-,25-/m0/s1
InChIKeyNZTLNEZEMMTBQE-OPHFCASCSA-N
MW517.63 g/mol
LogP4.55
Rot. Bonds6

About N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 58622205) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID58622205
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC NameN-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2cc3ccccc3c[n+]2[O-])C[C@@H]2C[C@@H]3CCCC[C@@H]3N2)cc2c1OC(C)(C)O2
InChIInChI=1S/C30H35N3O5/c1-30(2)37-27-15-22(14-26(36-3)28(27)38-30)29(34)32(17-23-12-20-9-6-7-11-25(20)31-23)18-24-13-19-8-4-5-10-21(19)16-33(24)35/h4-5,8,10,13-16,20,23,25,31H,6-7,9,11-12,17-18H2,1-3H3/t20-,23-,25-/m0/s1
InChIKeyNZTLNEZEMMTBQE-OPHFCASCSA-N
XLogP4.55
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 58622205) is N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)N(Cc2cc3ccccc3c[n+]2[O-])C[C@@H]2C[C@@H]3CCCC[C@@H]3N2)cc2c1OC(C)(C)O2.
What is the InChIKey of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NZTLNEZEMMTBQE-OPHFCASCSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-30(2)37-27-15-22(14-26(36-3)28(27)38-30)29(34)32(17-23-12-20-9-6-7-11-25(20)31-23)18-24-13-19-8-4-5-10-21(19)16-33(24)35/h4-5,8,10,13-16,20,23,25,31H,6-7,9,11-12,17-18H2,1-3H3/t20-,23-,25-/m0/s1.
What are the key properties of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 58622205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).