N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide

C26H39F2N7O — CID 154690172

IUPACN-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)/C(C)=C(/CCNC(C)=O)NC1CCNC1)CCC2
InChIInChI=1S/C26H39F2N7O/c1-16(23(7-9-33-17(2)36)34-20-6-8-32-15-20)26(30)35-10-4-5-18-11-21(19(13-29)14-31-3)22(25(27)28)12-24(18)35/h11-14,20,25-26,32,34H,4-10,15,29-30H2,1-3H3,(H,33,36)/b19-13+,23-16-,31-14+
InChIKeyQXEYZONROXYEDD-JBUYUSKCSA-N
MW503.64 g/mol
LogP2.41
Rot. Bonds10

About N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide

N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide (PubChem CID 154690172) has the molecular formula C26H39F2N7O and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide
PubChem CID154690172
Molecular FormulaC26H39F2N7O
Molecular Weight503.64 g/mol
Exact Mass503.32
IUPAC NameN-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)/C(C)=C(/CCNC(C)=O)NC1CCNC1)CCC2
InChIInChI=1S/C26H39F2N7O/c1-16(23(7-9-33-17(2)36)34-20-6-8-32-15-20)26(30)35-10-4-5-18-11-21(19(13-29)14-31-3)22(25(27)28)12-24(18)35/h11-14,20,25-26,32,34H,4-10,15,29-30H2,1-3H3,(H,33,36)/b19-13+,23-16-,31-14+
InChIKeyQXEYZONROXYEDD-JBUYUSKCSA-N
XLogP2.41
TPSA120.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(azetidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)-1H-pyrimidine-2-carbonyl]pyrrolidin-3-yl]urea
CID 117996235
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
[2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium
CID 154690150

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide?
The IUPAC name of N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide (CID 154690172) is N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide.
What is the SMILES notation for N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide?
The canonical SMILES for N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)/C(C)=C(/CCNC(C)=O)NC1CCNC1)CCC2.
What is the InChIKey of N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide?
The InChIKey is QXEYZONROXYEDD-JBUYUSKCSA-N. The full InChI is InChI=1S/C26H39F2N7O/c1-16(23(7-9-33-17(2)36)34-20-6-8-32-15-20)26(30)35-10-4-5-18-11-21(19(13-29)14-31-3)22(25(27)28)12-24(18)35/h11-14,20,25-26,32,34H,4-10,15,29-30H2,1-3H3,(H,33,36)/b19-13+,23-16-,31-14+.
What are the key properties of N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide?
N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide has a molecular weight of 503.64 g/mol, XLogP of 2.41, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide is sourced from PubChem (CID 154690172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).