3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C50H64F2N12O5 — CID 166982488

IUPAC3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILES[H]/N=C(\C1=C(NC2CCN(C(=O)CCCN3CCC(CNc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C50H64F2N12O5/c1-31(65)62-23-16-40(39(30-62)48(53)63-18-4-6-33-24-37(34-28-55-58(2)29-34)38(47(51)52)26-43(33)63)56-35-14-21-61(22-15-35)46(67)7-5-17-60-19-12-32(13-20-60)27-54-36-8-9-41-44(25-36)59(3)50(69)64(41)42-10-11-45(66)57-49(42)68/h8-9,24-26,28-29,32,35,42,47,53-54,56H,4-7,10-23,27,30H2,1-3H3,(H,57,66,68)/b53-48+
InChIKeyNSQRHKFXUICKIX-VGAFJTACSA-N
MW951.14 g/mol
LogP5.08
Rot. Bonds13

About 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166982488) has the molecular formula C50H64F2N12O5 and a molecular weight of 951.14 g/mol. Its IUPAC name is 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166982488
Molecular FormulaC50H64F2N12O5
Molecular Weight951.14 g/mol
Exact Mass950.51
IUPAC Name3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILES[H]/N=C(\C1=C(NC2CCN(C(=O)CCCN3CCC(CNc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C50H64F2N12O5/c1-31(65)62-23-16-40(39(30-62)48(53)63-18-4-6-33-24-37(34-28-55-58(2)29-34)38(47(51)52)26-43(33)63)56-35-14-21-61(22-15-35)46(67)7-5-17-60-19-12-32(13-20-60)27-54-36-8-9-41-44(25-36)59(3)50(69)64(41)42-10-11-45(66)57-49(42)68/h8-9,24-26,28-29,32,35,42,47,53-54,56H,4-7,10-23,27,30H2,1-3H3,(H,57,66,68)/b53-48+
InChIKeyNSQRHKFXUICKIX-VGAFJTACSA-N
XLogP5.08
TPSA185.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.14
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166982488) is 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is [H]/N=C(\C1=C(NC2CCN(C(=O)CCCN3CCC(CNc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is NSQRHKFXUICKIX-VGAFJTACSA-N. The full InChI is InChI=1S/C50H64F2N12O5/c1-31(65)62-23-16-40(39(30-62)48(53)63-18-4-6-33-24-37(34-28-55-58(2)29-34)38(47(51)52)26-43(33)63)56-35-14-21-61(22-15-35)46(67)7-5-17-60-19-12-32(13-20-60)27-54-36-8-9-41-44(25-36)59(3)50(69)64(41)42-10-11-45(66)57-49(42)68/h8-9,24-26,28-29,32,35,42,47,53-54,56H,4-7,10-23,27,30H2,1-3H3,(H,57,66,68)/b53-48+.
What are the key properties of 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 951.14 g/mol, XLogP of 5.08, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]methylamino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166982488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).