4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione

C29H31N2O5+ — CID 91478717

IUPAC4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione
SMILESO=C1C(=c2cc3c4c(c2O)CCC[N+]=4CCC3)C(=O)C(c2cc3c4c(c2O)CCCN4CCC3)C1O
InChIInChI=1S/C29H30N2O5/c32-25-17-7-3-11-30-9-1-5-15(23(17)30)13-19(25)21-27(34)22(29(36)28(21)35)20-14-16-6-2-10-31-12-4-8-18(24(16)31)26(20)33/h13-14,21,28,32,35H,1-12H2/p+1
InChIKeyOULVFFCRPXXZIN-UHFFFAOYSA-O
MW487.58 g/mol
LogP0.63
Rot. Bonds1

About 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione

4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione (PubChem CID 91478717) has the molecular formula C29H31N2O5+ and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione
PubChem CID91478717
Molecular FormulaC29H31N2O5+
Molecular Weight487.58 g/mol
Exact Mass487.22
IUPAC Name4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione
SMILESO=C1C(=c2cc3c4c(c2O)CCC[N+]=4CCC3)C(=O)C(c2cc3c4c(c2O)CCCN4CCC3)C1O
InChIInChI=1S/C29H30N2O5/c32-25-17-7-3-11-30-9-1-5-15(23(17)30)13-19(25)21-27(34)22(29(36)28(21)35)20-14-16-6-2-10-31-12-4-8-18(24(16)31)26(20)33/h13-14,21,28,32,35H,1-12H2/p+1
InChIKeyOULVFFCRPXXZIN-UHFFFAOYSA-O
XLogP0.63
TPSA101.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione
CID 123962774
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 170700573
16-phenyl-3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 122209015
16-propan-2-yl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 123260412
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
piperidin-1-yl-[5-(3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)thiophen-2-yl]methanone chloride
CID 122182492
2-[(7R,25S)-7,25-dihydroxy-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl]benzoate
CID 153285004
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 12065190
5-methyl-2-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]aniline;2,2,2-trifluoroacetate
CID 162307931
4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
piperidin-1-yl-[5-(3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)thiophen-2-yl]methanethione chloride
CID 122182494

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione?
The IUPAC name of 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione (CID 91478717) is 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione.
What is the SMILES notation for 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione?
The canonical SMILES for 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione is O=C1C(=c2cc3c4c(c2O)CCC[N+]=4CCC3)C(=O)C(c2cc3c4c(c2O)CCCN4CCC3)C1O.
What is the InChIKey of 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione?
The InChIKey is OULVFFCRPXXZIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N2O5/c32-25-17-7-3-11-30-9-1-5-15(23(17)30)13-19(25)21-27(34)22(29(36)28(21)35)20-14-16-6-2-10-31-12-4-8-18(24(16)31)26(20)33/h13-14,21,28,32,35H,1-12H2/p+1.
What are the key properties of 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione?
4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione has a molecular weight of 487.58 g/mol, XLogP of 0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 91478717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).