(2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

C21H27N5O2 — CID 129081582

IUPAC(2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCc1cnc(N[C@H]2c3cc(C(N)=O)ccc3N(C(C)O)[C@@H](C3CC3)[C@@H]2C)cn1
InChIInChI=1S/C21H27N5O2/c1-11-9-24-18(10-23-11)25-19-12(2)20(14-4-5-14)26(13(3)27)17-7-6-15(21(22)28)8-16(17)19/h6-10,12-14,19-20,27H,4-5H2,1-3H3,(H2,22,28)(H,24,25)/t12-,13?,19-,20-/m1/s1
InChIKeyLONLQHIUWVJIPY-SOEXYFOASA-N
MW381.48 g/mol
LogP2.61
Rot. Bonds5

About (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 129081582) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID129081582
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCc1cnc(N[C@H]2c3cc(C(N)=O)ccc3N(C(C)O)[C@@H](C3CC3)[C@@H]2C)cn1
InChIInChI=1S/C21H27N5O2/c1-11-9-24-18(10-23-11)25-19-12(2)20(14-4-5-14)26(13(3)27)17-7-6-15(21(22)28)8-16(17)19/h6-10,12-14,19-20,27H,4-5H2,1-3H3,(H2,22,28)(H,24,25)/t12-,13?,19-,20-/m1/s1
InChIKeyLONLQHIUWVJIPY-SOEXYFOASA-N
XLogP2.61
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 129081582) is (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is Cc1cnc(N[C@H]2c3cc(C(N)=O)ccc3N(C(C)O)[C@@H](C3CC3)[C@@H]2C)cn1.
What is the InChIKey of (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is LONLQHIUWVJIPY-SOEXYFOASA-N. The full InChI is InChI=1S/C21H27N5O2/c1-11-9-24-18(10-23-11)25-19-12(2)20(14-4-5-14)26(13(3)27)17-7-6-15(21(22)28)8-16(17)19/h6-10,12-14,19-20,27H,4-5H2,1-3H3,(H2,22,28)(H,24,25)/t12-,13?,19-,20-/m1/s1.
What are the key properties of (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-cyclopropyl-1-(1-hydroxyethyl)-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 129081582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).