N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide

C22H31N5O4S — CID 127045844

IUPACN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCc1cc2c(cc1C(=O)NC1C[C@H]3CC[C@@H](C1)N3S(=O)(=O)N1CCC(N)CC1)CC(=O)N2
InChIInChI=1S/C22H31N5O4S/c1-13-8-20-14(10-21(28)25-20)9-19(13)22(29)24-16-11-17-2-3-18(12-16)27(17)32(30,31)26-6-4-15(23)5-7-26/h8-9,15-18H,2-7,10-12,23H2,1H3,(H,24,29)(H,25,28)/t16?,17-,18+
InChIKeyQVMRWCDKIABESJ-AYHJJNSGSA-N
MW461.59 g/mol
LogP0.88
Rot. Bonds4

About N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide

N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 127045844) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID127045844
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC NameN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESCc1cc2c(cc1C(=O)NC1C[C@H]3CC[C@@H](C1)N3S(=O)(=O)N1CCC(N)CC1)CC(=O)N2
InChIInChI=1S/C22H31N5O4S/c1-13-8-20-14(10-21(28)25-20)9-19(13)22(29)24-16-11-17-2-3-18(12-16)27(17)32(30,31)26-6-4-15(23)5-7-26/h8-9,15-18H,2-7,10-12,23H2,1H3,(H,24,29)(H,25,28)/t16?,17-,18+
InChIKeyQVMRWCDKIABESJ-AYHJJNSGSA-N
XLogP0.88
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide (CID 127045844) is N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide is Cc1cc2c(cc1C(=O)NC1C[C@H]3CC[C@@H](C1)N3S(=O)(=O)N1CCC(N)CC1)CC(=O)N2.
What is the InChIKey of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is QVMRWCDKIABESJ-AYHJJNSGSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-13-8-20-14(10-21(28)25-20)9-19(13)22(29)24-16-11-17-2-3-18(12-16)27(17)32(30,31)26-6-4-15(23)5-7-26/h8-9,15-18H,2-7,10-12,23H2,1H3,(H,24,29)(H,25,28)/t16?,17-,18+.
What are the key properties of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide?
N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-methyl-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 127045844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).