3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea

C37H43N9O4 — CID 164555687

IUPAC3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N(C)Cc5cccc(=O)[nH]5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H43N9O4/c1-20(39-37(49)43(3)19-25-6-5-7-32(47)40-25)28-12-10-23-14-30(44(35(23)41-28)18-22-8-9-22)34-21(2)45-31(42-34)15-24(16-33(45)50-4)36(48)46-26-11-13-29(46)27(38)17-26/h5-7,10,12,14-16,20,22,26-27,29H,8-9,11,13,17-19,38H2,1-4H3,(H,39,49)(H,40,47)/t20-,26+,27-,29-/m1/s1
InChIKeyURCNORNKTXBNOY-LEFDFYFUSA-N
MW677.81 g/mol
LogP4.37
Rot. Bonds9

About 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea

3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea (PubChem CID 164555687) has the molecular formula C37H43N9O4 and a molecular weight of 677.81 g/mol. Its IUPAC name is 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
PubChem CID164555687
Molecular FormulaC37H43N9O4
Molecular Weight677.81 g/mol
Exact Mass677.34
IUPAC Name3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N(C)Cc5cccc(=O)[nH]5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H43N9O4/c1-20(39-37(49)43(3)19-25-6-5-7-32(47)40-25)28-12-10-23-14-30(44(35(23)41-28)18-22-8-9-22)34-21(2)45-31(42-34)15-24(16-33(45)50-4)36(48)46-26-11-13-29(46)27(38)17-26/h5-7,10,12,14-16,20,22,26-27,29H,8-9,11,13,17-19,38H2,1-4H3,(H,39,49)(H,40,47)/t20-,26+,27-,29-/m1/s1
InChIKeyURCNORNKTXBNOY-LEFDFYFUSA-N
XLogP4.37
TPSA155.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.81
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
The IUPAC name of 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea (CID 164555687) is 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea.
What is the SMILES notation for 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
The canonical SMILES for 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N(C)Cc5cccc(=O)[nH]5)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
The InChIKey is URCNORNKTXBNOY-LEFDFYFUSA-N. The full InChI is InChI=1S/C37H43N9O4/c1-20(39-37(49)43(3)19-25-6-5-7-32(47)40-25)28-12-10-23-14-30(44(35(23)41-28)18-22-8-9-22)34-21(2)45-31(42-34)15-24(16-33(45)50-4)36(48)46-26-11-13-29(46)27(38)17-26/h5-7,10,12,14-16,20,22,26-27,29H,8-9,11,13,17-19,38H2,1-4H3,(H,39,49)(H,40,47)/t20-,26+,27-,29-/m1/s1.
What are the key properties of 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea has a molecular weight of 677.81 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea is sourced from PubChem (CID 164555687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).