tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate

C25H29N5O4S — CID 67346946

IUPACtert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate
SMILESCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29N5O4S/c1-16-27-21-15-26-23-20(12-13-29(23)35(32,33)19-8-6-5-7-9-19)22(21)30(16)18-11-10-17(14-18)28-24(31)34-25(2,3)4/h5-9,12-13,15,17-18H,10-11,14H2,1-4H3,(H,28,31)
InChIKeyDVDZDCDLTAJYHK-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate

tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate (PubChem CID 67346946) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate
PubChem CID67346946
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Nametert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate
SMILESCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29N5O4S/c1-16-27-21-15-26-23-20(12-13-29(23)35(32,33)19-8-6-5-7-9-19)22(21)30(16)18-11-10-17(14-18)28-24(31)34-25(2,3)4/h5-9,12-13,15,17-18H,10-11,14H2,1-4H3,(H,28,31)
InChIKeyDVDZDCDLTAJYHK-UHFFFAOYSA-N
XLogP4.55
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
tert-butyl N-[3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67345228
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748
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
(1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67345054
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
tert-butyl N-[1-[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 123553675
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
tert-butyl N-[3-[2-(2-hydroxyethyl)imidazo[4,5-c]quinolin-1-yl]cyclopentyl]carbamate
CID 71212385
N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide
CID 123189665
3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile
CID 154065547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate (CID 67346946) is tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate is Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate?
The InChIKey is DVDZDCDLTAJYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-16-27-21-15-26-23-20(12-13-29(23)35(32,33)19-8-6-5-7-9-19)22(21)30(16)18-11-10-17(14-18)28-24(31)34-25(2,3)4/h5-9,12-13,15,17-18H,10-11,14H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate?
tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate has a molecular weight of 495.61 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate is sourced from PubChem (CID 67346946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).