N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide

C36H40N8O4 — CID 164555622

IUPACN-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cnc(C6CC6)o5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C36H40N8O4/c1-18(39-34(45)29-16-38-35(48-29)21-6-7-21)26-10-8-22-12-28(42(33(22)40-26)17-20-4-5-20)32-19(2)43-30(41-32)13-23(14-31(43)47-3)36(46)44-24-9-11-27(44)25(37)15-24/h8,10,12-14,16,18,20-21,24-25,27H,4-7,9,11,15,17,37H2,1-3H3,(H,39,45)/t18-,24+,25-,27-/m1/s1
InChIKeyJDDWUGUAHDHBPK-RSYUDSDASA-N
MW648.77 g/mol
LogP5.14
Rot. Bonds9

About N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide

N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide (PubChem CID 164555622) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide
PubChem CID164555622
Molecular FormulaC36H40N8O4
Molecular Weight648.77 g/mol
Exact Mass648.32
IUPAC NameN-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cnc(C6CC6)o5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C36H40N8O4/c1-18(39-34(45)29-16-38-35(48-29)21-6-7-21)26-10-8-22-12-28(42(33(22)40-26)17-20-4-5-20)32-19(2)43-30(41-32)13-23(14-31(43)47-3)36(46)44-24-9-11-27(44)25(37)15-24/h8,10,12-14,16,18,20-21,24-25,27H,4-7,9,11,15,17,37H2,1-3H3,(H,39,45)/t18-,24+,25-,27-/m1/s1
InChIKeyJDDWUGUAHDHBPK-RSYUDSDASA-N
XLogP5.14
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide (CID 164555622) is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cnc(C6CC6)o5)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide?
The InChIKey is JDDWUGUAHDHBPK-RSYUDSDASA-N. The full InChI is InChI=1S/C36H40N8O4/c1-18(39-34(45)29-16-38-35(48-29)21-6-7-21)26-10-8-22-12-28(42(33(22)40-26)17-20-4-5-20)32-19(2)43-30(41-32)13-23(14-31(43)47-3)36(46)44-24-9-11-27(44)25(37)15-24/h8,10,12-14,16,18,20-21,24-25,27H,4-7,9,11,15,17,37H2,1-3H3,(H,39,45)/t18-,24+,25-,27-/m1/s1.
What are the key properties of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide?
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide has a molecular weight of 648.77 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 164555622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).