N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide

C22H31N5O3 — CID 110216301

IUPACN-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCNC1)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1
InChIInChI=1S/C22H31N5O3/c1-16(25-20(28)17-4-2-9-23-14-17)21(29)26-12-7-22(30,8-13-26)15-27-11-6-18-19(27)5-3-10-24-18/h3,5-6,10-11,16-17,23,30H,2,4,7-9,12-15H2,1H3,(H,25,28)
InChIKeyNNHCRRSTLBWGBD-UHFFFAOYSA-N
MW413.52 g/mol
LogP0.89
Rot. Bonds5

About N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide

N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide (PubChem CID 110216301) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide
PubChem CID110216301
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCNC1)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1
InChIInChI=1S/C22H31N5O3/c1-16(25-20(28)17-4-2-9-23-14-17)21(29)26-12-7-22(30,8-13-26)15-27-11-6-18-19(27)5-3-10-24-18/h3,5-6,10-11,16-17,23,30H,2,4,7-9,12-15H2,1H3,(H,25,28)
InChIKeyNNHCRRSTLBWGBD-UHFFFAOYSA-N
XLogP0.89
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide (CID 110216301) is N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide is CC(NC(=O)C1CCCNC1)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1.
What is the InChIKey of N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide?
The InChIKey is NNHCRRSTLBWGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-16(25-20(28)17-4-2-9-23-14-17)21(29)26-12-7-22(30,8-13-26)15-27-11-6-18-19(27)5-3-10-24-18/h3,5-6,10-11,16-17,23,30H,2,4,7-9,12-15H2,1H3,(H,25,28).
What are the key properties of N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide?
N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 110216301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).