N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

C35H42N2O5 — CID 71540617

IUPACN-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC45CC6CC(CC(C6)C4)C5)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C35H42N2O5/c1-21(2)5-6-26-16-28(7-9-30(26)38)33(39)37-29-17-27-8-10-31(22(3)32(27)42-34(29)40)41-12-4-11-36-35-18-23-13-24(19-35)15-25(14-23)20-35/h5,7-10,16-17,23-25,36,38H,4,6,11-15,18-20H2,1-3H3,(H,37,39)
InChIKeyBXJRMTZOIJZJSP-UHFFFAOYSA-N
MW570.73 g/mol
LogP6.90
Rot. Bonds10

About N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 71540617) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID71540617
Molecular FormulaC35H42N2O5
Molecular Weight570.73 g/mol
Exact Mass570.31
IUPAC NameN-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC45CC6CC(CC(C6)C4)C5)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C35H42N2O5/c1-21(2)5-6-26-16-28(7-9-30(26)38)33(39)37-29-17-27-8-10-31(22(3)32(27)42-34(29)40)41-12-4-11-36-35-18-23-13-24(19-35)15-25(14-23)20-35/h5,7-10,16-17,23-25,36,38H,4,6,11-15,18-20H2,1-3H3,(H,37,39)
InChIKeyBXJRMTZOIJZJSP-UHFFFAOYSA-N
XLogP6.90
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 71540617) is N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC45CC6CC(CC(C6)C4)C5)c(C)c3oc2=O)ccc1O.
What is the InChIKey of N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is BXJRMTZOIJZJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-21(2)5-6-26-16-28(7-9-30(26)38)33(39)37-29-17-27-8-10-31(22(3)32(27)42-34(29)40)41-12-4-11-36-35-18-23-13-24(19-35)15-25(14-23)20-35/h5,7-10,16-17,23-25,36,38H,4,6,11-15,18-20H2,1-3H3,(H,37,39).
What are the key properties of N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 570.73 g/mol, XLogP of 6.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 71540617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).