3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C26H34N2O4 — CID 171911231

IUPAC3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC2(C)CN(C)CC(C)(C1)C2
InChIInChI=1S/C26H34N2O4/c1-17(23(29)28-15-25(2)12-26(3,16-28)14-27(4)13-25)31-18-9-10-20-19-7-5-6-8-21(19)24(30)32-22(20)11-18/h9-11,17H,5-8,12-16H2,1-4H3
InChIKeyHIWPDPHJLADLDU-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.63
Rot. Bonds3

About 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 171911231) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID171911231
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC2(C)CN(C)CC(C)(C1)C2
InChIInChI=1S/C26H34N2O4/c1-17(23(29)28-15-25(2)12-26(3,16-28)14-27(4)13-25)31-18-9-10-20-19-7-5-6-8-21(19)24(30)32-22(20)11-18/h9-11,17H,5-8,12-16H2,1-4H3
InChIKeyHIWPDPHJLADLDU-UHFFFAOYSA-N
XLogP3.63
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one with MolForge

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Related Compounds

4-ethyl-7-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxychromen-2-one
CID 171908811
3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171912583
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
N-(2-methyltriazol-4-yl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171386502
[(2R)-butan-2-yl] (2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085278
N-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171913376
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
CID 2277257
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614
N-[3-(dimethylamino)propyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904178
N-methyl-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(piperidin-4-ylmethyl)propanamide
CID 171911317
5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 146043344
(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
CID 6569031

Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 171911231) is 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC2(C)CN(C)CC(C)(C1)C2.
What is the InChIKey of 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is HIWPDPHJLADLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-17(23(29)28-15-25(2)12-26(3,16-28)14-27(4)13-25)31-18-9-10-20-19-7-5-6-8-21(19)24(30)32-22(20)11-18/h9-11,17H,5-8,12-16H2,1-4H3.
What are the key properties of 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 438.57 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 171911231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).