N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C21H21N5O4 — CID 172890706

IUPACN-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(N[C@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1)c1cc2cccnc2[nH]1
InChIInChI=1S/C21H21N5O4/c27-20(16-9-13-3-1-7-22-19(13)25-16)23-15-4-2-8-26(11-15)21(28)24-14-5-6-17-18(10-14)30-12-29-17/h1,3,5-7,9-10,15H,2,4,8,11-12H2,(H,22,25)(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyWRUAIZCAVWNWJA-HNNXBMFYSA-N
MW407.43 g/mol
LogP2.72
Rot. Bonds3

About N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 172890706) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID172890706
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(N[C@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1)c1cc2cccnc2[nH]1
InChIInChI=1S/C21H21N5O4/c27-20(16-9-13-3-1-7-22-19(13)25-16)23-15-4-2-8-26(11-15)21(28)24-14-5-6-17-18(10-14)30-12-29-17/h1,3,5-7,9-10,15H,2,4,8,11-12H2,(H,22,25)(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyWRUAIZCAVWNWJA-HNNXBMFYSA-N
XLogP2.72
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 94820143
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 70765081
(3R)-N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 97143036
3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 45232169
(3R)-N-(1,3-benzodioxol-5-yl)-3-[4-(2-methoxyethylcarbamoyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
CID 129324417
(2S)-N-(1,3-benzodioxol-5-yl)-2-pyridin-3-ylmorpholine-4-carboxamide
CID 97105209
N-(1,3-benzodioxol-5-yl)-4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxamide
CID 46286582
N-(1,3-benzodioxol-5-yl)-4-(2-phenylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxamide
CID 46286699
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
N-(1,3-benzodioxol-5-yl)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 70721336
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 26006845

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 172890706) is N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(N[C@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1)c1cc2cccnc2[nH]1.
What is the InChIKey of N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is WRUAIZCAVWNWJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-20(16-9-13-3-1-7-22-19(13)25-16)23-15-4-2-8-26(11-15)21(28)24-14-5-6-17-18(10-14)30-12-29-17/h1,3,5-7,9-10,15H,2,4,8,11-12H2,(H,22,25)(H,23,27)(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 172890706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).