3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C29H32N2O5 — CID 142768959

IUPAC3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C(=O)c3ccc4c(c3)CCCO4)CC(C)(CN(C(=O)c3ccc4c(c3)CCCO4)C1)C2=O
InChIInChI=1S/C29H32N2O5/c1-28-15-30(25(32)21-7-9-23-19(13-21)5-3-11-35-23)17-29(2,27(28)34)18-31(16-28)26(33)22-8-10-24-20(14-22)6-4-12-36-24/h7-10,13-14H,3-6,11-12,15-18H2,1-2H3
InChIKeyKRQJVTUUHHCPST-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.53
Rot. Bonds2

About 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 142768959) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID142768959
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C(=O)c3ccc4c(c3)CCCO4)CC(C)(CN(C(=O)c3ccc4c(c3)CCCO4)C1)C2=O
InChIInChI=1S/C29H32N2O5/c1-28-15-30(25(32)21-7-9-23-19(13-21)5-3-11-35-23)17-29(2,27(28)34)18-31(16-28)26(33)22-8-10-24-20(14-22)6-4-12-36-24/h7-10,13-14H,3-6,11-12,15-18H2,1-2H3
InChIKeyKRQJVTUUHHCPST-UHFFFAOYSA-N
XLogP3.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
(5R)-9-(3,4-dihydro-2H-chromene-6-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 125174105
[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone
CID 72849140
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
3,4-dihydro-2H-chromen-6-yl-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802138
1-(3,4-dihydro-2H-chromene-6-carbonyl)piperidine-4-carboxamide
CID 110693355
N-cyclopentyl-4-(3,4-dihydro-2H-chromene-6-carbonyl)piperazine-1-carboxamide
CID 110812686
(6R)-4-(3,4-dihydro-2H-chromene-6-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97119506
1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107161128
4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813648
(5R)-2-(3,4-dihydro-2H-chromene-6-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97124790

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 142768959) is 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CC12CN(C(=O)c3ccc4c(c3)CCCO4)CC(C)(CN(C(=O)c3ccc4c(c3)CCCO4)C1)C2=O.
What is the InChIKey of 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is KRQJVTUUHHCPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-28-15-30(25(32)21-7-9-23-19(13-21)5-3-11-35-23)17-29(2,27(28)34)18-31(16-28)26(33)22-8-10-24-20(14-22)6-4-12-36-24/h7-10,13-14H,3-6,11-12,15-18H2,1-2H3.
What are the key properties of 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 488.58 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 142768959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).