6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C21H29NO3 — CID 5322221

IUPAC6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC(C)CN(Cc1c(O)ccc2c3c(c(=O)oc12)CCC3)CC(C)C
InChIInChI=1S/C21H29NO3/c1-13(2)10-22(11-14(3)4)12-18-19(23)9-8-16-15-6-5-7-17(15)21(24)25-20(16)18/h8-9,13-14,23H,5-7,10-12H2,1-4H3
InChIKeyNGXNLRWGXCVBNE-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.10
Rot. Bonds6

About 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 5322221) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID5322221
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC(C)CN(Cc1c(O)ccc2c3c(c(=O)oc12)CCC3)CC(C)C
InChIInChI=1S/C21H29NO3/c1-13(2)10-22(11-14(3)4)12-18-19(23)9-8-16-15-6-5-7-17(15)21(24)25-20(16)18/h8-9,13-14,23H,5-7,10-12H2,1-4H3
InChIKeyNGXNLRWGXCVBNE-UHFFFAOYSA-N
XLogP4.10
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-Hydroxy-4-Methyl-2-Oxo-2h-Chromen-8-Yl)methyl]-L-Leucine
CID 5391672
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468
7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
CID 5289738
6-[[butyl(ethyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 5543668
6-Ethyl-4-[[(2-fluorophenyl)methyl-methylamino]methyl]-7-hydroxychromen-2-one
CID 6215544
Mls002704088
CID 5360358
8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2H-chromen-2-one
CID 5391089
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
CID 7205010
3-Hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5381219
6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
CID 5417112
4-[(4-Benzylpiperazin-1-yl)methyl]-6-ethyl-7-hydroxychromen-2-one
CID 6228345
3-[4-[Benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427205

Frequently Asked Questions

What is the IUPAC name of 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 5322221) is 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is CC(C)CN(Cc1c(O)ccc2c3c(c(=O)oc12)CCC3)CC(C)C.
What is the InChIKey of 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is NGXNLRWGXCVBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-13(2)10-22(11-14(3)4)12-18-19(23)9-8-16-15-6-5-7-17(15)21(24)25-20(16)18/h8-9,13-14,23H,5-7,10-12H2,1-4H3.
What are the key properties of 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 343.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 5322221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).