N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide

C30H37N3O4S — CID 10482276

IUPACN-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@](O)(CNC(=O)c1ccccn1)C2
InChIInChI=1S/C30H37N3O4S/c1-27(2)23-11-13-29(27,30(35,19-23)20-32-26(34)25-9-5-6-16-31-25)21-38(36,37)33-17-14-28(15-18-33)12-10-22-7-3-4-8-24(22)28/h3-10,12,16,23,35H,11,13-15,17-21H2,1-2H3,(H,32,34)/t23-,29+,30-/m1/s1
InChIKeyIWWVICGUVNGTPR-GOQOSDJISA-N
MW535.71 g/mol
LogP3.76
Rot. Bonds6

About N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide

N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide (PubChem CID 10482276) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide
PubChem CID10482276
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC NameN-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@](O)(CNC(=O)c1ccccn1)C2
InChIInChI=1S/C30H37N3O4S/c1-27(2)23-11-13-29(27,30(35,19-23)20-32-26(34)25-9-5-6-16-31-25)21-38(36,37)33-17-14-28(15-18-33)12-10-22-7-3-4-8-24(22)28/h3-10,12,16,23,35H,11,13-15,17-21H2,1-2H3,(H,32,34)/t23-,29+,30-/m1/s1
InChIKeyIWWVICGUVNGTPR-GOQOSDJISA-N
XLogP3.76
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide (CID 10482276) is N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@](O)(CNC(=O)c1ccccn1)C2.
What is the InChIKey of N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide?
The InChIKey is IWWVICGUVNGTPR-GOQOSDJISA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-27(2)23-11-13-29(27,30(35,19-23)20-32-26(34)25-9-5-6-16-31-25)21-38(36,37)33-17-14-28(15-18-33)12-10-22-7-3-4-8-24(22)28/h3-10,12,16,23,35H,11,13-15,17-21H2,1-2H3,(H,32,34)/t23-,29+,30-/m1/s1.
What are the key properties of N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide?
N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 10482276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).