6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one

C24H34N2O3 — CID 125429813

IUPAC6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc2oc(=O)c(C)c(C)c2c(O)c1CN(C)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C24H34N2O3/c1-15-12-21-22(16(2)17(3)24(28)29-21)23(27)19(15)14-25(4)13-18-8-7-11-26-10-6-5-9-20(18)26/h12,18,20,27H,5-11,13-14H2,1-4H3/t18-,20+/m0/s1
InChIKeyNOTPYNFNJCRKTB-AZUAARDMSA-N
MW398.55 g/mol
LogP4.12
Rot. Bonds4

About 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one

6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one (PubChem CID 125429813) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one.

Molecular Properties

Compound Name6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one
PubChem CID125429813
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc2oc(=O)c(C)c(C)c2c(O)c1CN(C)C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C24H34N2O3/c1-15-12-21-22(16(2)17(3)24(28)29-21)23(27)19(15)14-25(4)13-18-8-7-11-26-10-6-5-9-20(18)26/h12,18,20,27H,5-11,13-14H2,1-4H3/t18-,20+/m0/s1
InChIKeyNOTPYNFNJCRKTB-AZUAARDMSA-N
XLogP4.12
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one with MolForge

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Related Compounds

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10-hydroxy-3-methyl-8-propyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
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10-hydroxy-3-methyl-8-pentyl-2,4-dihydro-1H-[1]benzopyrano[3,4-c]pyridin-5-one
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Mls002704088
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CID 5350076
4-Ethyl-5-hydroxy-7-methyl-6-(1-piperidinylmethyl)-1-benzopyran-2-one
CID 5389538
4-Ethyl-7-hydroxy-8-methyl-6-(piperidin-1-ylmethyl)chromen-2-one
CID 5390082
8-heptyl-10-hydroxy-3-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
CID 6146182
3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride
CID 44537208
7-[[1-[[4-(Hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155520953
7-[[1-[[3-(Hydroxymethyl)phenyl]methyl]piperidin-3-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155555466
7-Hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one
CID 5403303

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
The IUPAC name of 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one (CID 125429813) is 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one.
What is the SMILES notation for 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
The canonical SMILES for 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one is Cc1cc2oc(=O)c(C)c(C)c2c(O)c1CN(C)C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
The InChIKey is NOTPYNFNJCRKTB-AZUAARDMSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-15-12-21-22(16(2)17(3)24(28)29-21)23(27)19(15)14-25(4)13-18-8-7-11-26-10-6-5-9-20(18)26/h12,18,20,27H,5-11,13-14H2,1-4H3/t18-,20+/m0/s1.
What are the key properties of 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one has a molecular weight of 398.55 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-5-hydroxy-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 125429813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).