(1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate

C24H23N2O5- — CID 7309915

IUPAC(1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@@H](C(=O)NNC(=O)C2c3ccccc3Oc3ccccc32)[C@H](C(=O)[O-])C1
InChIInChI=1S/C24H24N2O5/c1-13-11-17(18(24(29)30)12-14(13)2)22(27)25-26-23(28)21-15-7-3-5-9-19(15)31-20-10-6-4-8-16(20)21/h3-10,17-18,21H,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/p-1/t17-,18-/m1/s1
InChIKeyOFKBFRUITMTUQP-QZTJIDSGSA-M
MW419.46 g/mol
LogP2.18
Rot. Bonds3

About (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7309915) has the molecular formula C24H23N2O5- and a molecular weight of 419.46 g/mol. Its IUPAC name is (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7309915
Molecular FormulaC24H23N2O5-
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name(1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@@H](C(=O)NNC(=O)C2c3ccccc3Oc3ccccc32)[C@H](C(=O)[O-])C1
InChIInChI=1S/C24H24N2O5/c1-13-11-17(18(24(29)30)12-14(13)2)22(27)25-26-23(28)21-15-7-3-5-9-19(15)31-20-10-6-4-8-16(20)21/h3-10,17-18,21H,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/p-1/t17-,18-/m1/s1
InChIKeyOFKBFRUITMTUQP-QZTJIDSGSA-M
XLogP2.18
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea
CID 165342840
N'-(4-fluorobenzoyl)-9H-xanthene-9-carbohydrazide
CID 4687348
N'-[2-(1-adamantyl)acetyl]-9H-xanthene-9-carbohydrazide
CID 7917901
N-cyclohexyl-9H-xanthene-9-carboxamide
CID 718107
1-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea
CID 2209096
N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide
CID 5112519
N-(2-methyl-6-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 1312260
methyl N-[4-(9H-xanthene-9-carbonylamino)phenyl]carbamate
CID 71893111
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133
N-(2-methyl-4-pyridinyl)-9H-xanthene-9-carboxamide
CID 112773465
N-[4-(tert-butylcarbamoyl)phenyl]-9H-xanthene-9-carboxamide
CID 46540225
N-ethyl-N-methyl-9H-xanthene-9-carboxamide
CID 134005625

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7309915) is (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate is CC1=C(C)C[C@@H](C(=O)NNC(=O)C2c3ccccc3Oc3ccccc32)[C@H](C(=O)[O-])C1.
What is the InChIKey of (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is OFKBFRUITMTUQP-QZTJIDSGSA-M. The full InChI is InChI=1S/C24H24N2O5/c1-13-11-17(18(24(29)30)12-14(13)2)22(27)25-26-23(28)21-15-7-3-5-9-19(15)31-20-10-6-4-8-16(20)21/h3-10,17-18,21H,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/p-1/t17-,18-/m1/s1.
What are the key properties of (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7309915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).