1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C33H49F2N7O — CID 154690641

IUPAC1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)NC(C1=C(NC3CCN(C4CCNCC4)CC3)CCN(C(C)=O)C1)CCCC2
InChIInChI=1S/C33H49F2N7O/c1-22(43)42-16-11-31(39-25-9-14-41(15-10-25)26-7-12-38-13-8-26)29(21-42)30-6-4-3-5-23-17-27(24(19-36)20-37-2)28(33(34)35)18-32(23)40-30/h17-20,25-26,30,33,38-40H,3-16,21,36H2,1-2H3/b24-19+,37-20+
InChIKeyNDYIZXJHFVOXJA-KWSJXCLLSA-N
MW597.80 g/mol
LogP4.44
Rot. Bonds7

About 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 154690641) has the molecular formula C33H49F2N7O and a molecular weight of 597.80 g/mol. Its IUPAC name is 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID154690641
Molecular FormulaC33H49F2N7O
Molecular Weight597.80 g/mol
Exact Mass597.40
IUPAC Name1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)NC(C1=C(NC3CCN(C4CCNCC4)CC3)CCN(C(C)=O)C1)CCCC2
InChIInChI=1S/C33H49F2N7O/c1-22(43)42-16-11-31(39-25-9-14-41(15-10-25)26-7-12-38-13-8-26)29(21-42)30-6-4-3-5-23-17-27(24(19-36)20-37-2)28(33(34)35)18-32(23)40-30/h17-20,25-26,30,33,38-40H,3-16,21,36H2,1-2H3/b24-19+,37-20+
InChIKeyNDYIZXJHFVOXJA-KWSJXCLLSA-N
XLogP4.44
TPSA98.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.80
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

3-[4-(4-Tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one
CID 90831299
3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one
CID 144067518
1-[4-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091949
1-[5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154690018
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone
CID 154690036
[2-[1-(5-acetyl-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-3-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium
CID 154690085
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690090
[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium
CID 154690092
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 154690094
N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide
CID 154690095
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
CID 154690122
[(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
CID 154690145

Frequently Asked Questions

What is the IUPAC name of 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 154690641) is 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)NC(C1=C(NC3CCN(C4CCNCC4)CC3)CCN(C(C)=O)C1)CCCC2.
What is the InChIKey of 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NDYIZXJHFVOXJA-KWSJXCLLSA-N. The full InChI is InChI=1S/C33H49F2N7O/c1-22(43)42-16-11-31(39-25-9-14-41(15-10-25)26-7-12-38-13-8-26)29(21-42)30-6-4-3-5-23-17-27(24(19-36)20-37-2)28(33(34)35)18-32(23)40-30/h17-20,25-26,30,33,38-40H,3-16,21,36H2,1-2H3/b24-19+,37-20+.
What are the key properties of 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 597.80 g/mol, XLogP of 4.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[8-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-9-(difluoromethyl)-1,2,3,4,5,6-hexahydro-1-benzazocin-2-yl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 154690641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).