1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone

C29H39N5O3 — CID 156793139

IUPAC1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCOc1cnc(NC2CCN(C(C)=O)CC2)cc1C(=O)N1CC[C@H](N2CCc3ccccc3C2)C(C)C1
InChIInChI=1S/C29H39N5O3/c1-20-18-34(15-11-26(20)33-12-8-22-6-4-5-7-23(22)19-33)29(36)25-16-28(30-17-27(25)37-3)31-24-9-13-32(14-10-24)21(2)35/h4-7,16-17,20,24,26H,8-15,18-19H2,1-3H3,(H,30,31)/t20?,26-/m0/s1
InChIKeyTWJPDCPDUZNOSM-GHZUAHJPSA-N
MW505.66 g/mol
LogP3.42
Rot. Bonds5

About 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone

1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 156793139) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID156793139
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCOc1cnc(NC2CCN(C(C)=O)CC2)cc1C(=O)N1CC[C@H](N2CCc3ccccc3C2)C(C)C1
InChIInChI=1S/C29H39N5O3/c1-20-18-34(15-11-26(20)33-12-8-22-6-4-5-7-23(22)19-33)29(36)25-16-28(30-17-27(25)37-3)31-24-9-13-32(14-10-24)21(2)35/h4-7,16-17,20,24,26H,8-15,18-19H2,1-3H3,(H,30,31)/t20?,26-/m0/s1
InChIKeyTWJPDCPDUZNOSM-GHZUAHJPSA-N
XLogP3.42
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(1-acetylpiperidin-4-yl)amino]-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidine-2-carboxylate
CID 166070947
1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 156517683
4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-1-methylpiperidin-2-one
CID 156502949
1-[(3R)-4-[[4-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-5-fluoro-2-pyridinyl]amino]-3-ethylpiperidin-1-yl]ethanone
CID 156518075
1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
CID 162745095
1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 155120412
1-[4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 163629381
tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 162745141
1-[4-[[2-(1,1-difluoroethyl)-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 177373413
1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 166070967
1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 166070864
1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 177373404

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 156793139) is 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone is COc1cnc(NC2CCN(C(C)=O)CC2)cc1C(=O)N1CC[C@H](N2CCc3ccccc3C2)C(C)C1.
What is the InChIKey of 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is TWJPDCPDUZNOSM-GHZUAHJPSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-20-18-34(15-11-26(20)33-12-8-22-6-4-5-7-23(22)19-33)29(36)25-16-28(30-17-27(25)37-3)31-24-9-13-32(14-10-24)21(2)35/h4-7,16-17,20,24,26H,8-15,18-19H2,1-3H3,(H,30,31)/t20?,26-/m0/s1.
What are the key properties of 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone?
1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone has a molecular weight of 505.66 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 156793139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).