(3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C27H35N5O5 — CID 155551648

IUPAC(3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C27H35N5O5/c1-17-26(34)30(2)22-6-7-24(29-25(22)32(17)19-10-14-37-15-11-19)28-21-5-4-18(16-23(21)36-3)27(35)31-12-8-20(33)9-13-31/h4-7,16-17,19-20,33H,8-15H2,1-3H3,(H,28,29)/t17-/m1/s1
InChIKeyGCGCXCUBNSDITO-QGZVFWFLSA-N
MW509.61 g/mol
LogP2.78
Rot. Bonds5

About (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 155551648) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID155551648
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name(3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C27H35N5O5/c1-17-26(34)30(2)22-6-7-24(29-25(22)32(17)19-10-14-37-15-11-19)28-21-5-4-18(16-23(21)36-3)27(35)31-12-8-20(33)9-13-31/h4-7,16-17,19-20,33H,8-15H2,1-3H3,(H,28,29)/t17-/m1/s1
InChIKeyGCGCXCUBNSDITO-QGZVFWFLSA-N
XLogP2.78
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 155551648) is (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C.
What is the InChIKey of (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is GCGCXCUBNSDITO-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-17-26(34)30(2)22-6-7-24(29-25(22)32(17)19-10-14-37-15-11-19)28-21-5-4-18(16-23(21)36-3)27(35)31-12-8-20(33)9-13-31/h4-7,16-17,19-20,33H,8-15H2,1-3H3,(H,28,29)/t17-/m1/s1.
What are the key properties of (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 509.61 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 155551648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).