8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

C34H40F2N2O3 — CID 123882851

IUPAC8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1CC1CCCC1CN1CCC(c3cccc4ccccc34)CC1)C1CC2CC1(O)C1CC1(F)F
InChIInChI=1S/C34H40F2N2O3/c35-34(36)17-28(34)33(41)16-24-15-27(33)30-29(24)31(39)38(32(30)40)19-23-8-3-7-22(23)18-37-13-11-21(12-14-37)26-10-4-6-20-5-1-2-9-25(20)26/h1-2,4-6,9-10,21-24,27-28,39-41H,3,7-8,11-19H2
InChIKeyZZWJOGBQHNDKBF-UHFFFAOYSA-N
MW562.70 g/mol
LogP6.71
Rot. Bonds6

About 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (PubChem CID 123882851) has the molecular formula C34H40F2N2O3 and a molecular weight of 562.70 g/mol. Its IUPAC name is 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

Molecular Properties

Compound Name8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
PubChem CID123882851
Molecular FormulaC34H40F2N2O3
Molecular Weight562.70 g/mol
Exact Mass562.30
IUPAC Name8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1CC1CCCC1CN1CCC(c3cccc4ccccc34)CC1)C1CC2CC1(O)C1CC1(F)F
InChIInChI=1S/C34H40F2N2O3/c35-34(36)17-28(34)33(41)16-24-15-27(33)30-29(24)31(39)38(32(30)40)19-23-8-3-7-22(23)18-37-13-11-21(12-14-37)26-10-4-6-20-5-1-2-9-25(20)26/h1-2,4-6,9-10,21-24,27-28,39-41H,3,7-8,11-19H2
InChIKeyZZWJOGBQHNDKBF-UHFFFAOYSA-N
XLogP6.71
TPSA68.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The IUPAC name of 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (CID 123882851) is 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.
What is the SMILES notation for 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The canonical SMILES for 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is Oc1c2c(c(O)n1CC1CCCC1CN1CCC(c3cccc4ccccc34)CC1)C1CC2CC1(O)C1CC1(F)F.
What is the InChIKey of 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The InChIKey is ZZWJOGBQHNDKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N2O3/c35-34(36)17-28(34)33(41)16-24-15-27(33)30-29(24)31(39)38(32(30)40)19-23-8-3-7-22(23)18-37-13-11-21(12-14-37)26-10-4-6-20-5-1-2-9-25(20)26/h1-2,4-6,9-10,21-24,27-28,39-41H,3,7-8,11-19H2.
What are the key properties of 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol has a molecular weight of 562.70 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluorocyclopropyl)-4-[[2-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is sourced from PubChem (CID 123882851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).