N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide

C21H29N5O4S — CID 118946423

IUPACN-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
InChIInChI=1S/C21H29N5O4S/c22-15-5-7-25(8-6-15)31(29,30)26-17-2-3-18(26)12-16(11-17)23-21(28)13-1-4-19-14(9-13)10-20(27)24-19/h1,4,9,15-18H,2-3,5-8,10-12,22H2,(H,23,28)(H,24,27)/t16?,17-,18+
InChIKeyQBSCLRZWNSVWEA-AYHJJNSGSA-N
MW447.56 g/mol
LogP0.57
Rot. Bonds4

About N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide

N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 118946423) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID118946423
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1
InChIInChI=1S/C21H29N5O4S/c22-15-5-7-25(8-6-15)31(29,30)26-17-2-3-18(26)12-16(11-17)23-21(28)13-1-4-19-14(9-13)10-20(27)24-19/h1,4,9,15-18H,2-3,5-8,10-12,22H2,(H,23,28)(H,24,27)/t16?,17-,18+
InChIKeyQBSCLRZWNSVWEA-AYHJJNSGSA-N
XLogP0.57
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (CID 118946423) is N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1.
What is the InChIKey of N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is QBSCLRZWNSVWEA-AYHJJNSGSA-N. The full InChI is InChI=1S/C21H29N5O4S/c22-15-5-7-25(8-6-15)31(29,30)26-17-2-3-18(26)12-16(11-17)23-21(28)13-1-4-19-14(9-13)10-20(27)24-19/h1,4,9,15-18H,2-3,5-8,10-12,22H2,(H,23,28)(H,24,27)/t16?,17-,18+.
What are the key properties of N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide?
N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 118946423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).