ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate

C29H33N5O4 — CID 3823001

IUPACethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)c3cc4ccccc4cn3)CC2)CC1
InChIInChI=1S/C29H33N5O4/c1-3-38-29(37)34-16-14-33(15-17-34)27(35)24-9-8-20(2)31-26(24)21-10-12-32(13-11-21)28(36)25-18-22-6-4-5-7-23(22)19-30-25/h4-9,18-19,21H,3,10-17H2,1-2H3
InChIKeySVTJMBMHWHYPFS-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.87
Rot. Bonds4

About ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 3823001) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID3823001
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Nameethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)c3cc4ccccc4cn3)CC2)CC1
InChIInChI=1S/C29H33N5O4/c1-3-38-29(37)34-16-14-33(15-17-34)27(35)24-9-8-20(2)31-26(24)21-10-12-32(13-11-21)28(36)25-18-22-6-4-5-7-23(22)19-30-25/h4-9,18-19,21H,3,10-17H2,1-2H3
InChIKeySVTJMBMHWHYPFS-UHFFFAOYSA-N
XLogP3.87
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 3719665
ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 3872183
ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 5156642
1-[4-[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42867222
isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380558
[4-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 42867342
isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
CID 95861198
[2-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 42852196
(4-methylphenyl)-[4-[6-methyl-3-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 46044756
1-[4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42868116
1-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42867461
(3-fluorophenyl)-[4-[6-methyl-3-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42852061

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate (CID 3823001) is ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)c3cc4ccccc4cn3)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is SVTJMBMHWHYPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-3-38-29(37)34-16-14-33(15-17-34)27(35)24-9-8-20(2)31-26(24)21-10-12-32(13-11-21)28(36)25-18-22-6-4-5-7-23(22)19-30-25/h4-9,18-19,21H,3,10-17H2,1-2H3.
What are the key properties of ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3823001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).