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

C35H37N3O7 — CID 77461034

IUPACN-[3-[3-(cyclohexylamino)propyl]-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(CCCNC3CCCCC3)O5)ccc2OC)c1
InChIInChI=1S/C35H37N3O7/c1-42-25-11-6-8-21(18-25)26-19-23(14-15-28(26)43-2)33(39)37-27-20-22-13-16-29-31(32(22)45-35(27)41)38-34(40)30(44-29)12-7-17-36-24-9-4-3-5-10-24/h6,8,11,13-16,18-20,24,30,36H,3-5,7,9-10,12,17H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyYCQVAILDHPFTDO-UHFFFAOYSA-N
MW611.70 g/mol
LogP6.13
Rot. Bonds10

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

N-[3-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 77461034) has the molecular formula C35H37N3O7 and a molecular weight of 611.70 g/mol. Its IUPAC name is N-[3-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID77461034
Molecular FormulaC35H37N3O7
Molecular Weight611.70 g/mol
Exact Mass611.26
IUPAC NameN-[3-[3-(cyclohexylamino)propyl]-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(CCCNC3CCCCC3)O5)ccc2OC)c1
InChIInChI=1S/C35H37N3O7/c1-42-25-11-6-8-21(18-25)26-19-23(14-15-28(26)43-2)33(39)37-27-20-22-13-16-29-31(32(22)45-35(27)41)38-34(40)30(44-29)12-7-17-36-24-9-4-3-5-10-24/h6,8,11,13-16,18-20,24,30,36H,3-5,7,9-10,12,17H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyYCQVAILDHPFTDO-UHFFFAOYSA-N
XLogP6.13
TPSA128.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclohexylamino)propyl]-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-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 77461034) is N-[3-[3-(cyclohexylamino)propyl]-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-[3-(cyclohexylamino)propyl]-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-[3-(cyclohexylamino)propyl]-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(CCCNC3CCCCC3)O5)ccc2OC)c1.
What is the InChIKey of N-[3-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is YCQVAILDHPFTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O7/c1-42-25-11-6-8-21(18-25)26-19-23(14-15-28(26)43-2)33(39)37-27-20-22-13-16-29-31(32(22)45-35(27)41)38-34(40)30(44-29)12-7-17-36-24-9-4-3-5-10-24/h6,8,11,13-16,18-20,24,30,36H,3-5,7,9-10,12,17H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of N-[3-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[3-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 611.70 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclohexylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 77461034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).