2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol

C29H31N5O3S — CID 67344304

IUPAC2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol
SMILESCC(C)(O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H31N5O3S/c1-29(2,35)28-31-25-19-30-27-24(15-18-33(27)38(36,37)23-11-7-4-8-12-23)26(25)34(28)22-13-16-32(17-14-22)20-21-9-5-3-6-10-21/h3-12,15,18-19,22,35H,13-14,16-17,20H2,1-2H3
InChIKeyREOJQHSOJIPPCA-UHFFFAOYSA-N
MW529.67 g/mol
LogP4.69
Rot. Bonds6

About 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol

2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol (PubChem CID 67344304) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol
PubChem CID67344304
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Name2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol
SMILESCC(C)(O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H31N5O3S/c1-29(2,35)28-31-25-19-30-27-24(15-18-33(27)38(36,37)23-11-7-4-8-12-23)26(25)34(28)22-13-16-32(17-14-22)20-21-9-5-3-6-10-21/h3-12,15,18-19,22,35H,13-14,16-17,20H2,1-2H3
InChIKeyREOJQHSOJIPPCA-UHFFFAOYSA-N
XLogP4.69
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol with MolForge

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Related Compounds

[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate
CID 58395545
tert-butyl 4-[10-(benzenesulfonyl)-4-[(4-hydroxypiperidin-1-yl)methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67343415
CID 67346302
CID 67346302
(1R)-1-[10-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67342324
N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
CID 67380498
10-(benzenesulfonyl)-4-(chloromethyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67342363
tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67344393
CID 67343795
CID 67343795
1-[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-1-ol
CID 71682330
(1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 163210670
5-[(3S)-3-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]pentanenitrile
CID 172515818
10-(benzenesulfonyl)-N-methyl-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-amine
CID 67324426

Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol?
The IUPAC name of 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol (CID 67344304) is 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol.
What is the SMILES notation for 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol?
The canonical SMILES for 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol is CC(C)(O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol?
The InChIKey is REOJQHSOJIPPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-29(2,35)28-31-25-19-30-27-24(15-18-33(27)38(36,37)23-11-7-4-8-12-23)26(25)34(28)22-13-16-32(17-14-22)20-21-9-5-3-6-10-21/h3-12,15,18-19,22,35H,13-14,16-17,20H2,1-2H3.
What are the key properties of 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol?
2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol has a molecular weight of 529.67 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol is sourced from PubChem (CID 67344304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).