N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide

C27H38FN5O3 — CID 88890308

IUPACN'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)N1CCc2ccc(F)cc2C1
InChIInChI=1S/C27H38FN5O3/c1-18(19(2)33-10-6-20-4-5-22(28)14-21(20)15-33)26(30-17-29)27(34)32-11-7-23(8-12-32)31-24-9-13-36-16-25(24)35-3/h4-5,14,17,23-25,31H,2,6-13,15-16H2,1,3H3,(H2,29,30)/b26-18-/t24-,25+/m0/s1
InChIKeyWUEAMIRPWUMAPX-VYFBYUPXSA-N
MW499.63 g/mol
LogP2.34
Rot. Bonds7

About N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890308) has the molecular formula C27H38FN5O3 and a molecular weight of 499.63 g/mol. Its IUPAC name is N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
PubChem CID88890308
Molecular FormulaC27H38FN5O3
Molecular Weight499.63 g/mol
Exact Mass499.30
IUPAC NameN'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)N1CCc2ccc(F)cc2C1
InChIInChI=1S/C27H38FN5O3/c1-18(19(2)33-10-6-20-4-5-22(28)14-21(20)15-33)26(30-17-29)27(34)32-11-7-23(8-12-32)31-24-9-13-36-16-25(24)35-3/h4-5,14,17,23-25,31H,2,6-13,15-16H2,1,3H3,(H2,29,30)/b26-18-/t24-,25+/m0/s1
InChIKeyWUEAMIRPWUMAPX-VYFBYUPXSA-N
XLogP2.34
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide (CID 88890308) is N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide is C=C(/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)N1CCc2ccc(F)cc2C1.
What is the InChIKey of N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The InChIKey is WUEAMIRPWUMAPX-VYFBYUPXSA-N. The full InChI is InChI=1S/C27H38FN5O3/c1-18(19(2)33-10-6-20-4-5-22(28)14-21(20)15-33)26(30-17-29)27(34)32-11-7-23(8-12-32)31-24-9-13-36-16-25(24)35-3/h4-5,14,17,23-25,31H,2,6-13,15-16H2,1,3H3,(H2,29,30)/b26-18-/t24-,25+/m0/s1.
What are the key properties of N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide has a molecular weight of 499.63 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).