methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate

C26H30N4O4 — CID 122665105

IUPACmethyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](NC(=O)Nc1c(C)c(C)nn1-c1ccccc1)[C@H](O)CC2(C)C
InChIInChI=1S/C26H30N4O4/c1-15-16(2)29-30(18-9-7-6-8-10-18)23(15)28-25(33)27-22-19-13-17(24(32)34-5)11-12-20(19)26(3,4)14-21(22)31/h6-13,21-22,31H,14H2,1-5H3,(H2,27,28,33)/t21-,22-/m1/s1
InChIKeyPZZJUWJZQRUKOZ-FGZHOGPDSA-N
MW462.55 g/mol
LogP4.18
Rot. Bonds4

About methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate

methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate (PubChem CID 122665105) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
PubChem CID122665105
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namemethyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](NC(=O)Nc1c(C)c(C)nn1-c1ccccc1)[C@H](O)CC2(C)C
InChIInChI=1S/C26H30N4O4/c1-15-16(2)29-30(18-9-7-6-8-10-18)23(15)28-25(33)27-22-19-13-17(24(32)34-5)11-12-20(19)26(3,4)14-21(22)31/h6-13,21-22,31H,14H2,1-5H3,(H2,27,28,33)/t21-,22-/m1/s1
InChIKeyPZZJUWJZQRUKOZ-FGZHOGPDSA-N
XLogP4.18
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate?
The IUPAC name of methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate (CID 122665105) is methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)[C@@H](NC(=O)Nc1c(C)c(C)nn1-c1ccccc1)[C@H](O)CC2(C)C.
What is the InChIKey of methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate?
The InChIKey is PZZJUWJZQRUKOZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-15-16(2)29-30(18-9-7-6-8-10-18)23(15)28-25(33)27-22-19-13-17(24(32)34-5)11-12-20(19)26(3,4)14-21(22)31/h6-13,21-22,31H,14H2,1-5H3,(H2,27,28,33)/t21-,22-/m1/s1.
What are the key properties of methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate?
methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 122665105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).