N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide

C44H54N10O4S — CID 67344587

IUPACN-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide
SMILESCC(C)CC(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.CC(C)CC(=O)NC1CCC(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C25H29N5O3S.C19H25N5O/c1-17(2)14-23(31)28-18-8-10-19(11-9-18)29-16-27-22-15-26-25-21(24(22)29)12-13-30(25)34(32,33)20-6-4-3-5-7-20;1-12(2)9-17(25)23-13-3-5-14(6-4-13)24-11-22-16-10-21-19-15(18(16)24)7-8-20-19/h3-7,12-13,15-19H,8-11,14H2,1-2H3,(H,28,31);7-8,10-14H,3-6,9H2,1-2H3,(H,20,21)(H,23,25)
InChIKeyXHTWJHNPUYDXAL-UHFFFAOYSA-N
MW819.05 g/mol
LogP7.83
Rot. Bonds10

About N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide

N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide (PubChem CID 67344587) has the molecular formula C44H54N10O4S and a molecular weight of 819.05 g/mol. Its IUPAC name is N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide.

Molecular Properties

Compound NameN-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide
PubChem CID67344587
Molecular FormulaC44H54N10O4S
Molecular Weight819.05 g/mol
Exact Mass818.41
IUPAC NameN-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide
SMILESCC(C)CC(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.CC(C)CC(=O)NC1CCC(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C25H29N5O3S.C19H25N5O/c1-17(2)14-23(31)28-18-8-10-19(11-9-18)29-16-27-22-15-26-25-21(24(22)29)12-13-30(25)34(32,33)20-6-4-3-5-7-20;1-12(2)9-17(25)23-13-3-5-14(6-4-13)24-11-22-16-10-21-19-15(18(16)24)7-8-20-19/h3-7,12-13,15-19H,8-11,14H2,1-2H3,(H,28,31);7-8,10-14H,3-6,9H2,1-2H3,(H,20,21)(H,23,25)
InChIKeyXHTWJHNPUYDXAL-UHFFFAOYSA-N
XLogP7.83
TPSA174.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.05
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide?
The IUPAC name of N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide (CID 67344587) is N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide.
What is the SMILES notation for N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide?
The canonical SMILES for N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide is CC(C)CC(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.CC(C)CC(=O)NC1CCC(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.
What is the InChIKey of N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide?
The InChIKey is XHTWJHNPUYDXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S.C19H25N5O/c1-17(2)14-23(31)28-18-8-10-19(11-9-18)29-16-27-22-15-26-25-21(24(22)29)12-13-30(25)34(32,33)20-6-4-3-5-7-20;1-12(2)9-17(25)23-13-3-5-14(6-4-13)24-11-22-16-10-21-19-15(18(16)24)7-8-20-19/h3-7,12-13,15-19H,8-11,14H2,1-2H3,(H,28,31);7-8,10-14H,3-6,9H2,1-2H3,(H,20,21)(H,23,25).
What are the key properties of N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide?
N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide has a molecular weight of 819.05 g/mol, XLogP of 7.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-3-methylbutanamide;3-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]butanamide is sourced from PubChem (CID 67344587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).