3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide

C22H29N5O3 — CID 24936931

IUPAC3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide
SMILESCc1cn(-c2cnc(C(N)=O)c(NC3CCC(O)CC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H29N5O3/c1-12-11-27(15-8-22(2,3)9-16(29)18(12)15)17-10-24-19(20(23)30)21(26-17)25-13-4-6-14(28)7-5-13/h10-11,13-14,28H,4-9H2,1-3H3,(H2,23,30)(H,25,26)
InChIKeyBEMWFDKYOPPZRB-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.55
Rot. Bonds4

About 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide

3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide (PubChem CID 24936931) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide
PubChem CID24936931
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide
SMILESCc1cn(-c2cnc(C(N)=O)c(NC3CCC(O)CC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H29N5O3/c1-12-11-27(15-8-22(2,3)9-16(29)18(12)15)17-10-24-19(20(23)30)21(26-17)25-13-4-6-14(28)7-5-13/h10-11,13-14,28H,4-9H2,1-3H3,(H2,23,30)(H,25,26)
InChIKeyBEMWFDKYOPPZRB-UHFFFAOYSA-N
XLogP2.55
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide (CID 24936931) is 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide is Cc1cn(-c2cnc(C(N)=O)c(NC3CCC(O)CC3)n2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
The InChIKey is BEMWFDKYOPPZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-12-11-27(15-8-22(2,3)9-16(29)18(12)15)17-10-24-19(20(23)30)21(26-17)25-13-4-6-14(28)7-5-13/h10-11,13-14,28H,4-9H2,1-3H3,(H2,23,30)(H,25,26).
What are the key properties of 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 24936931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).