N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide

C38H35N5O5 — CID 46236570

IUPACN-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)c2nc3ccccc3c(=O)n2NCCNc2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C38H35N5O5/c1-46-33-23-25(24-34(47-2)35(33)48-3)22-32(42-37(44)27-13-5-4-6-14-27)36-41-31-18-10-9-17-29(31)38(45)43(36)40-21-20-39-30-19-11-15-26-12-7-8-16-28(26)30/h4-19,22-24,39-40H,20-21H2,1-3H3,(H,42,44)/b32-22-
InChIKeyXPOYFOAXFZADDN-JDCMOKTRSA-N
MW641.73 g/mol
LogP6.16
Rot. Bonds12

About N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide

N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide (PubChem CID 46236570) has the molecular formula C38H35N5O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
PubChem CID46236570
Molecular FormulaC38H35N5O5
Molecular Weight641.73 g/mol
Exact Mass641.26
IUPAC NameN-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)c2nc3ccccc3c(=O)n2NCCNc2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C38H35N5O5/c1-46-33-23-25(24-34(47-2)35(33)48-3)22-32(42-37(44)27-13-5-4-6-14-27)36-41-31-18-10-9-17-29(31)38(45)43(36)40-21-20-39-30-19-11-15-26-12-7-8-16-28(26)30/h4-19,22-24,39-40H,20-21H2,1-3H3,(H,42,44)/b32-22-
InChIKeyXPOYFOAXFZADDN-JDCMOKTRSA-N
XLogP6.16
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
CID 135503411
N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
CID 135429949
2-[(Z)-1-benzamido-2-(3,4,5-trimethoxyphenyl)ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide
CID 20831265
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
N-[(E)-1-(1H-benzimidazol-2-yl)-2-(3,4-dimethoxyphenyl)ethenyl]benzamide
CID 5334230
N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 87047412
N-(2-methylquinolin-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4148032
N-[(E)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1218137
N-[(Z)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2189607
N-[(E)-3-(5-chloro-2-methylanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 46497095
3,4,5-trimethoxy-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988488
N-(2-methoxyphenyl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 860126

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?
The IUPAC name of N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide (CID 46236570) is N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide.
What is the SMILES notation for N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?
The canonical SMILES for N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)c2nc3ccccc3c(=O)n2NCCNc2cccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?
The InChIKey is XPOYFOAXFZADDN-JDCMOKTRSA-N. The full InChI is InChI=1S/C38H35N5O5/c1-46-33-23-25(24-34(47-2)35(33)48-3)22-32(42-37(44)27-13-5-4-6-14-27)36-41-31-18-10-9-17-29(31)38(45)43(36)40-21-20-39-30-19-11-15-26-12-7-8-16-28(26)30/h4-19,22-24,39-40H,20-21H2,1-3H3,(H,42,44)/b32-22-.
What are the key properties of N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?
N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide has a molecular weight of 641.73 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[3-[2-(naphthalen-1-ylamino)ethylamino]-4-oxoquinazolin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide is sourced from PubChem (CID 46236570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).