[6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C26H35ClN4O4 — CID 68860105

IUPAC[6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCCOc1cc(CN(c2ccc(C(=O)N3CC[C@@H](O)C3)cn2)C2CCNCC2)cc(OCC)c1Cl
InChIInChI=1S/C26H35ClN4O4/c1-3-34-22-13-18(14-23(25(22)27)35-4-2)16-31(20-7-10-28-11-8-20)24-6-5-19(15-29-24)26(33)30-12-9-21(32)17-30/h5-6,13-15,20-21,28,32H,3-4,7-12,16-17H2,1-2H3/t21-/m1/s1
InChIKeyFLTCMHLHZKRMCB-OAQYLSRUSA-N
MW503.04 g/mol
LogP3.50
Rot. Bonds9

About [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 68860105) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID68860105
Molecular FormulaC26H35ClN4O4
Molecular Weight503.04 g/mol
Exact Mass502.23
IUPAC Name[6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCCOc1cc(CN(c2ccc(C(=O)N3CC[C@@H](O)C3)cn2)C2CCNCC2)cc(OCC)c1Cl
InChIInChI=1S/C26H35ClN4O4/c1-3-34-22-13-18(14-23(25(22)27)35-4-2)16-31(20-7-10-28-11-8-20)24-6-5-19(15-29-24)26(33)30-12-9-21(32)17-30/h5-6,13-15,20-21,28,32H,3-4,7-12,16-17H2,1-2H3/t21-/m1/s1
InChIKeyFLTCMHLHZKRMCB-OAQYLSRUSA-N
XLogP3.50
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone with MolForge

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Related Compounds

ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate
CID 68860852
[6-(dimethylamino)-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261774
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765
4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide
CID 69151958
6-[(3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carbonitrile
CID 68862540
3,9-diazabicyclo[4.2.1]nonan-3-yl-[6-(dimethylamino)-3-pyridinyl]methanone
CID 119636994
(3-hydroxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62917121
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(6-bromo-3-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79041393
(6-fluoro-3-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103719238

Frequently Asked Questions

What is the IUPAC name of [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 68860105) is [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is CCOc1cc(CN(c2ccc(C(=O)N3CC[C@@H](O)C3)cn2)C2CCNCC2)cc(OCC)c1Cl.
What is the InChIKey of [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is FLTCMHLHZKRMCB-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-3-34-22-13-18(14-23(25(22)27)35-4-2)16-31(20-7-10-28-11-8-20)24-6-5-19(15-29-24)26(33)30-12-9-21(32)17-30/h5-6,13-15,20-21,28,32H,3-4,7-12,16-17H2,1-2H3/t21-/m1/s1.
What are the key properties of [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 503.04 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-chloro-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 68860105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).