9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane

C34H44N3O3S- — CID 19696727

IUPAC9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane
SMILESCOc1ccc(N(S(=O)[O-])C(C)(C)C)cc1CNC1C2CCCCCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H45N3O3S/c1-34(2,3)37(41(38)39)29-19-20-30(40-4)28(22-29)23-35-32-27-18-12-7-13-21-36(24-27)33(32)31(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h5-6,8-11,14-17,19-20,22,27,31-33,35H,7,12-13,18,21,23-24H2,1-4H3,(H,38,39)/p-1
InChIKeyZKPNBOAVICIMTF-UHFFFAOYSA-M
MW574.81 g/mol
LogP6.26
Rot. Bonds9

About 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane

9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane (PubChem CID 19696727) has the molecular formula C34H44N3O3S- and a molecular weight of 574.81 g/mol. Its IUPAC name is 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane.

Molecular Properties

Compound Name9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane
PubChem CID19696727
Molecular FormulaC34H44N3O3S-
Molecular Weight574.81 g/mol
Exact Mass574.31
IUPAC Name9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane
SMILESCOc1ccc(N(S(=O)[O-])C(C)(C)C)cc1CNC1C2CCCCCN(C2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H45N3O3S/c1-34(2,3)37(41(38)39)29-19-20-30(40-4)28(22-29)23-35-32-27-18-12-7-13-21-36(24-27)33(32)31(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h5-6,8-11,14-17,19-20,22,27,31-33,35H,7,12-13,18,21,23-24H2,1-4H3,(H,38,39)/p-1
InChIKeyZKPNBOAVICIMTF-UHFFFAOYSA-M
XLogP6.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57067397
4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane
CID 19696591
N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide
CID 70198367
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine
CID 163533526
(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine
CID 10479040
N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide
CID 19696698
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane?
The IUPAC name of 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane (CID 19696727) is 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane.
What is the SMILES notation for 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane?
The canonical SMILES for 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane is COc1ccc(N(S(=O)[O-])C(C)(C)C)cc1CNC1C2CCCCCN(C2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane?
The InChIKey is ZKPNBOAVICIMTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H45N3O3S/c1-34(2,3)37(41(38)39)29-19-20-30(40-4)28(22-29)23-35-32-27-18-12-7-13-21-36(24-27)33(32)31(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h5-6,8-11,14-17,19-20,22,27,31-33,35H,7,12-13,18,21,23-24H2,1-4H3,(H,38,39)/p-1.
What are the key properties of 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane?
9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane has a molecular weight of 574.81 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane is sourced from PubChem (CID 19696727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).