6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one

C33H32N8O4 — CID 166493285

IUPAC6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6[nH]c(=O)oc6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H32N8O4/c1-39-28-22(9-19(11-25(28)44-2)32(42)41-15-18-6-8-23(41)27(18)34)37-31(39)24-10-17-5-7-21(36-30(17)40(24)14-16-3-4-16)20-12-26-29(35-13-20)38-33(43)45-26/h5,7,9-13,16,18,23,27H,3-4,6,8,14-15,34H2,1-2H3,(H,35,38,43)/t18?,23?,27-/m1/s1
InChIKeyZLXKVDDXBJNFCQ-IBYOELKQSA-N
MW604.67 g/mol
LogP4.07
Rot. Bonds6

About 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one

6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 166493285) has the molecular formula C33H32N8O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID166493285
Molecular FormulaC33H32N8O4
Molecular Weight604.67 g/mol
Exact Mass604.25
IUPAC Name6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6[nH]c(=O)oc6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H32N8O4/c1-39-28-22(9-19(11-25(28)44-2)32(42)41-15-18-6-8-23(41)27(18)34)37-31(39)24-10-17-5-7-21(36-30(17)40(24)14-16-3-4-16)20-12-26-29(35-13-20)38-33(43)45-26/h5,7,9-13,16,18,23,27H,3-4,6,8,14-15,34H2,1-2H3,(H,35,38,43)/t18?,23?,27-/m1/s1
InChIKeyZLXKVDDXBJNFCQ-IBYOELKQSA-N
XLogP4.07
TPSA150.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.67
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 166493285) is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc6[nH]c(=O)oc6c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is ZLXKVDDXBJNFCQ-IBYOELKQSA-N. The full InChI is InChI=1S/C33H32N8O4/c1-39-28-22(9-19(11-25(28)44-2)32(42)41-15-18-6-8-23(41)27(18)34)37-31(39)24-10-17-5-7-21(36-30(17)40(24)14-16-3-4-16)20-12-26-29(35-13-20)38-33(43)45-26/h5,7,9-13,16,18,23,27H,3-4,6,8,14-15,34H2,1-2H3,(H,35,38,43)/t18?,23?,27-/m1/s1.
What are the key properties of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 604.67 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 166493285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).