(7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

C27H31N5O4 — CID 165380838

IUPAC(7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
SMILESC[C@@H]1OC(=O)c2ccc(Nc3cc4c([C@@](C)(N)C5CC5)cnc(OC5CC(O)C5)c4cn3)nc2[C@H]1C
InChIInChI=1S/C27H31N5O4/c1-13-14(2)35-26(34)18-6-7-22(32-24(13)18)31-23-10-19-20(11-29-23)25(36-17-8-16(33)9-17)30-12-21(19)27(3,28)15-4-5-15/h6-7,10-17,33H,4-5,8-9,28H2,1-3H3,(H,29,31,32)/t13-,14-,16?,17?,27-/m0/s1
InChIKeyAGIGFJDMLQCTGT-MRAOXUTLSA-N
MW489.58 g/mol
LogP3.92
Rot. Bonds6

About (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

(7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (PubChem CID 165380838) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name(7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
PubChem CID165380838
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
SMILESC[C@@H]1OC(=O)c2ccc(Nc3cc4c([C@@](C)(N)C5CC5)cnc(OC5CC(O)C5)c4cn3)nc2[C@H]1C
InChIInChI=1S/C27H31N5O4/c1-13-14(2)35-26(34)18-6-7-22(32-24(13)18)31-23-10-19-20(11-29-23)25(36-17-8-16(33)9-17)30-12-21(19)27(3,28)15-4-5-15/h6-7,10-17,33H,4-5,8-9,28H2,1-3H3,(H,29,31,32)/t13-,14-,16?,17?,27-/m0/s1
InChIKeyAGIGFJDMLQCTGT-MRAOXUTLSA-N
XLogP3.92
TPSA132.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The IUPAC name of (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (CID 165380838) is (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.
What is the SMILES notation for (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The canonical SMILES for (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is C[C@@H]1OC(=O)c2ccc(Nc3cc4c([C@@](C)(N)C5CC5)cnc(OC5CC(O)C5)c4cn3)nc2[C@H]1C.
What is the InChIKey of (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The InChIKey is AGIGFJDMLQCTGT-MRAOXUTLSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-13-14(2)35-26(34)18-6-7-22(32-24(13)18)31-23-10-19-20(11-29-23)25(36-17-8-16(33)9-17)30-12-21(19)27(3,28)15-4-5-15/h6-7,10-17,33H,4-5,8-9,28H2,1-3H3,(H,29,31,32)/t13-,14-,16?,17?,27-/m0/s1.
What are the key properties of (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
(7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one has a molecular weight of 489.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-2-[[5-[(1S)-1-amino-1-cyclopropylethyl]-8-(3-hydroxycyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 165380838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).