2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C23H30N4O4 — CID 66952622

IUPAC2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CC[C@@H](O)[C@@H](O)C3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H30N4O4/c1-12-21-17(10-23(2,3)11-20(21)30)27(26-12)14-5-6-15(22(24)31)16(9-14)25-13-4-7-18(28)19(29)8-13/h5-6,9,13,18-19,25,28-29H,4,7-8,10-11H2,1-3H3,(H2,24,31)/t13?,18-,19+/m1/s1
InChIKeyOSAKLQPFSOFTBK-ZOIVMXBYSA-N
MW426.52 g/mol
LogP2.12
Rot. Bonds4

About 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66952622) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID66952622
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CC[C@@H](O)[C@@H](O)C3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H30N4O4/c1-12-21-17(10-23(2,3)11-20(21)30)27(26-12)14-5-6-15(22(24)31)16(9-14)25-13-4-7-18(28)19(29)8-13/h5-6,9,13,18-19,25,28-29H,4,7-8,10-11H2,1-3H3,(H2,24,31)/t13?,18-,19+/m1/s1
InChIKeyOSAKLQPFSOFTBK-ZOIVMXBYSA-N
XLogP2.12
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66952622) is 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC3CC[C@@H](O)[C@@H](O)C3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is OSAKLQPFSOFTBK-ZOIVMXBYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-12-21-17(10-23(2,3)11-20(21)30)27(26-12)14-5-6-15(22(24)31)16(9-14)25-13-4-7-18(28)19(29)8-13/h5-6,9,13,18-19,25,28-29H,4,7-8,10-11H2,1-3H3,(H2,24,31)/t13?,18-,19+/m1/s1.
What are the key properties of 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 426.52 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66952622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).