1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide

C41H47N7O4 — CID 66587662

IUPAC1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESNC(=O)C1(CCN2CCNC(=O)C2)C=CC=C(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)C1
InChIInChI=1S/C41H47N7O4/c42-40(52)41(17-22-47-23-19-44-37(49)27-47)16-7-10-30(26-41)39(51)46-35-14-13-31(48-20-4-1-5-21-48)25-33(35)36-24-29(15-18-43-36)38(50)45-34-12-6-9-28-8-2-3-11-32(28)34/h2-3,7-8,10-11,13-16,18,24-25,34H,1,4-6,9,12,17,19-23,26-27H2,(H2,42,52)(H,44,49)(H,45,50)(H,46,51)
InChIKeyKVCUUYVJHGHROZ-UHFFFAOYSA-N
MW701.87 g/mol
LogP4.66
Rot. Bonds10

About 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide

1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 66587662) has the molecular formula C41H47N7O4 and a molecular weight of 701.87 g/mol. Its IUPAC name is 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID66587662
Molecular FormulaC41H47N7O4
Molecular Weight701.87 g/mol
Exact Mass701.37
IUPAC Name1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESNC(=O)C1(CCN2CCNC(=O)C2)C=CC=C(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)C1
InChIInChI=1S/C41H47N7O4/c42-40(52)41(17-22-47-23-19-44-37(49)27-47)16-7-10-30(26-41)39(51)46-35-14-13-31(48-20-4-1-5-21-48)25-33(35)36-24-29(15-18-43-36)38(50)45-34-12-6-9-28-8-2-3-11-32(28)34/h2-3,7-8,10-11,13-16,18,24-25,34H,1,4-6,9,12,17,19-23,26-27H2,(H2,42,52)(H,44,49)(H,45,50)(H,46,51)
InChIKeyKVCUUYVJHGHROZ-UHFFFAOYSA-N
XLogP4.66
TPSA149.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.87
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966143
1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
CID 67516763
2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
CID 123658311
3-N-methyl-3-N-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966073
methyl 1-[[3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylate
CID 66588166
tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate
CID 66587567
tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate
CID 77149241
4-piperidin-1-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92679213
4-piperidin-1-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92679214
tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 123287719
3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118246649
1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide
CID 87924248

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide (CID 66587662) is 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide is NC(=O)C1(CCN2CCNC(=O)C2)C=CC=C(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)C1.
What is the InChIKey of 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is KVCUUYVJHGHROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O4/c42-40(52)41(17-22-47-23-19-44-37(49)27-47)16-7-10-30(26-41)39(51)46-35-14-13-31(48-20-4-1-5-21-48)25-33(35)36-24-29(15-18-43-36)38(50)45-34-12-6-9-28-8-2-3-11-32(28)34/h2-3,7-8,10-11,13-16,18,24-25,34H,1,4-6,9,12,17,19-23,26-27H2,(H2,42,52)(H,44,49)(H,45,50)(H,46,51).
What are the key properties of 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 701.87 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 66587662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).