4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide

C39H52N8O3 — CID 142887122

IUPAC4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide
SMILESC=C1/C=N\c2ccccc2CNC(=O)N1C1CCN(C(=O)N[C@H](Cc2ccc3c(c2)CCCC3)C(=O)N2CCC(N3CCNCC3)CC2)CC1
InChIInChI=1S/C39H52N8O3/c1-28-26-41-35-9-5-4-8-32(35)27-42-38(49)47(28)34-14-20-46(21-15-34)39(50)43-36(25-29-10-11-30-6-2-3-7-31(30)24-29)37(48)45-18-12-33(13-19-45)44-22-16-40-17-23-44/h4-5,8-11,24,26,33-34,36,40H,1-3,6-7,12-23,25,27H2,(H,42,49)(H,43,50)/b41-26-/t36-/m1/s1
InChIKeyLHWRRWMBYJWIJV-BDCALOLSSA-N
MW680.90 g/mol
LogP3.99
Rot. Bonds6

About 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide

4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide (PubChem CID 142887122) has the molecular formula C39H52N8O3 and a molecular weight of 680.90 g/mol. Its IUPAC name is 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide
PubChem CID142887122
Molecular FormulaC39H52N8O3
Molecular Weight680.90 g/mol
Exact Mass680.42
IUPAC Name4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide
SMILESC=C1/C=N\c2ccccc2CNC(=O)N1C1CCN(C(=O)N[C@H](Cc2ccc3c(c2)CCCC3)C(=O)N2CCC(N3CCNCC3)CC2)CC1
InChIInChI=1S/C39H52N8O3/c1-28-26-41-35-9-5-4-8-32(35)27-42-38(49)47(28)34-14-20-46(21-15-34)39(50)43-36(25-29-10-11-30-6-2-3-7-31(30)24-29)37(48)45-18-12-33(13-19-45)44-22-16-40-17-23-44/h4-5,8-11,24,26,33-34,36,40H,1-3,6-7,12-23,25,27H2,(H,42,49)(H,43,50)/b41-26-/t36-/m1/s1
InChIKeyLHWRRWMBYJWIJV-BDCALOLSSA-N
XLogP3.99
TPSA112.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.90
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide (CID 142887122) is 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide is C=C1/C=N\c2ccccc2CNC(=O)N1C1CCN(C(=O)N[C@H](Cc2ccc3c(c2)CCCC3)C(=O)N2CCC(N3CCNCC3)CC2)CC1.
What is the InChIKey of 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is LHWRRWMBYJWIJV-BDCALOLSSA-N. The full InChI is InChI=1S/C39H52N8O3/c1-28-26-41-35-9-5-4-8-32(35)27-42-38(49)47(28)34-14-20-46(21-15-34)39(50)43-36(25-29-10-11-30-6-2-3-7-31(30)24-29)37(48)45-18-12-33(13-19-45)44-22-16-40-17-23-44/h4-5,8-11,24,26,33-34,36,40H,1-3,6-7,12-23,25,27H2,(H,42,49)(H,43,50)/b41-26-/t36-/m1/s1.
What are the key properties of 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide?
4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 680.90 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylidene-5-oxo-6,7-dihydro-1,4,6-benzotriazonin-4-yl)-N-[(2R)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 142887122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).