N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C38H39N3O7 — CID 118735133

IUPACN-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCNC34CC6CC(CC(C6)C3)C4)O5)ccc2OC)c1
InChIInChI=1S/C38H39N3O7/c1-45-27-5-3-4-24(15-27)28-16-26(7-8-30(28)46-2)35(42)40-29-17-25-6-9-31-33(34(25)48-37(29)44)41-36(43)32(47-31)10-11-39-38-18-21-12-22(19-38)14-23(13-21)20-38/h3-9,15-17,21-23,32,39H,10-14,18-20H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyGPXUFDVZBJFYSM-UHFFFAOYSA-N
MW649.74 g/mol
LogP6.38
Rot. Bonds9

About N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 118735133) has the molecular formula C38H39N3O7 and a molecular weight of 649.74 g/mol. Its IUPAC name is N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID118735133
Molecular FormulaC38H39N3O7
Molecular Weight649.74 g/mol
Exact Mass649.28
IUPAC NameN-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCNC34CC6CC(CC(C6)C3)C4)O5)ccc2OC)c1
InChIInChI=1S/C38H39N3O7/c1-45-27-5-3-4-24(15-27)28-16-26(7-8-30(28)46-2)35(42)40-29-17-25-6-9-31-33(34(25)48-37(29)44)41-36(43)32(47-31)10-11-39-38-18-21-12-22(19-38)14-23(13-21)20-38/h3-9,15-17,21-23,32,39H,10-14,18-20H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyGPXUFDVZBJFYSM-UHFFFAOYSA-N
XLogP6.38
TPSA128.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[3-(1-adamantylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 71540617
[2-(3-Methoxyphenyl)-4-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
CID 71541602
[3-[2-Methoxy-5-[[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]phenyl]phenyl] acetate
CID 71541603
[3-[2-Methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate
CID 118063383
N-[4-[2-[3-(dimethylamino)propoxy]-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 132495318
6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one
CID 2446949
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 5690249
3-(2-(2-hydroxy-2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)-2-methylpropyl)benzoic acid
CID 45375919
N-[3-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 77461034
N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 118735131
N-[3-[2-(2-bicyclo[2.2.1]heptanylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 118735132
N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 118735136

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 118735133) is N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCNC34CC6CC(CC(C6)C3)C4)O5)ccc2OC)c1.
What is the InChIKey of N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is GPXUFDVZBJFYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O7/c1-45-27-5-3-4-24(15-27)28-16-26(7-8-30(28)46-2)35(42)40-29-17-25-6-9-31-33(34(25)48-37(29)44)41-36(43)32(47-31)10-11-39-38-18-21-12-22(19-38)14-23(13-21)20-38/h3-9,15-17,21-23,32,39H,10-14,18-20H2,1-2H3,(H,40,42)(H,41,43).
What are the key properties of N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 649.74 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 118735133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).