(10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one

C31H37N7O4 — CID 171462170

IUPAC(10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3CCCCOCC(=O)N[C@@H]5C)c(C)n12
InChIInChI=1S/C31H37N7O4/c1-17-23-8-6-19-12-25(36(30(19)34-23)10-4-5-11-42-16-27(39)33-17)29-18(2)37-26(35-29)13-20(14-28(37)41-3)31(40)38-21-7-9-24(38)22(32)15-21/h6,8,12-14,17,21-22,24H,4-5,7,9-11,15-16,32H2,1-3H3,(H,33,39)/t17-,21+,22-,24-/m1/s1
InChIKeyFRUHFPQSWBHGMO-KYFNRZMMSA-N
MW571.68 g/mol
LogP3.36
Rot. Bonds3

About (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one

(10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one (PubChem CID 171462170) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one.

Molecular Properties

Compound Name(10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one
PubChem CID171462170
Molecular FormulaC31H37N7O4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Name(10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3CCCCOCC(=O)N[C@@H]5C)c(C)n12
InChIInChI=1S/C31H37N7O4/c1-17-23-8-6-19-12-25(36(30(19)34-23)10-4-5-11-42-16-27(39)33-17)29-18(2)37-26(35-29)13-20(14-28(37)41-3)31(40)38-21-7-9-24(38)22(32)15-21/h6,8,12-14,17,21-22,24H,4-5,7,9-11,15-16,32H2,1-3H3,(H,33,39)/t17-,21+,22-,24-/m1/s1
InChIKeyFRUHFPQSWBHGMO-KYFNRZMMSA-N
XLogP3.36
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one?
The IUPAC name of (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one (CID 171462170) is (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one.
What is the SMILES notation for (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one?
The canonical SMILES for (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3CCCCOCC(=O)N[C@@H]5C)c(C)n12.
What is the InChIKey of (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one?
The InChIKey is FRUHFPQSWBHGMO-KYFNRZMMSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-17-23-8-6-19-12-25(36(30(19)34-23)10-4-5-11-42-16-27(39)33-17)29-18(2)37-26(35-29)13-20(14-28(37)41-3)31(40)38-21-7-9-24(38)22(32)15-21/h6,8,12-14,17,21-22,24H,4-5,7,9-11,15-16,32H2,1-3H3,(H,33,39)/t17-,21+,22-,24-/m1/s1.
What are the key properties of (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one?
(10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one has a molecular weight of 571.68 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one is sourced from PubChem (CID 171462170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).