(Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid

C32H36N4O4 — CID 139352964

IUPAC(Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(\Nc1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(CC2CCC2)C3)n1)OC
InChIInChI=1S/C32H36N4O4/c1-21-6-3-9-26(28-10-5-11-29(34-28)35-31(39-2)27(17-33)32(37)38)30(21)40-20-23-12-13-25-19-36(15-14-24(25)16-23)18-22-7-4-8-22/h3,5-6,9-13,16-17,22,33H,4,7-8,14-15,18-20H2,1-2H3,(H,34,35)(H,37,38)/b31-27-,33-17+
InChIKeyUDZKBLIXMKOIAJ-SCEIRTGHSA-N
MW540.66 g/mol
LogP5.80
Rot. Bonds11

About (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid

(Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid (PubChem CID 139352964) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid
PubChem CID139352964
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name(Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(\Nc1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(CC2CCC2)C3)n1)OC
InChIInChI=1S/C32H36N4O4/c1-21-6-3-9-26(28-10-5-11-29(34-28)35-31(39-2)27(17-33)32(37)38)30(21)40-20-23-12-13-25-19-36(15-14-24(25)16-23)18-22-7-4-8-22/h3,5-6,9-13,16-17,22,33H,4,7-8,14-15,18-20H2,1-2H3,(H,34,35)(H,37,38)/b31-27-,33-17+
InChIKeyUDZKBLIXMKOIAJ-SCEIRTGHSA-N
XLogP5.80
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid?
The IUPAC name of (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid (CID 139352964) is (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid is [H]/N=C/C(C(=O)O)=C(\Nc1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(CC2CCC2)C3)n1)OC.
What is the InChIKey of (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid?
The InChIKey is UDZKBLIXMKOIAJ-SCEIRTGHSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-21-6-3-9-26(28-10-5-11-29(34-28)35-31(39-2)27(17-33)32(37)38)30(21)40-20-23-12-13-25-19-36(15-14-24(25)16-23)18-22-7-4-8-22/h3,5-6,9-13,16-17,22,33H,4,7-8,14-15,18-20H2,1-2H3,(H,34,35)(H,37,38)/b31-27-,33-17+.
What are the key properties of (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid?
(Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid has a molecular weight of 540.66 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[6-[2-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 139352964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).