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-(pyridin-3-ylmethyl)urea

C37H43N9O3 — CID 164555914

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-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N(C)Cc5cccnc5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H43N9O3/c1-21(40-37(48)43(3)19-24-6-5-13-39-18-24)29-11-9-25-14-31(44(35(25)41-29)20-23-7-8-23)34-22(2)45-32(42-34)15-26(16-33(45)49-4)36(47)46-27-10-12-30(46)28(38)17-27/h5-6,9,11,13-16,18,21,23,27-28,30H,7-8,10,12,17,19-20,38H2,1-4H3,(H,40,48)/t21-,27+,28-,30-/m1/s1
InChIKeyJQVQFHRHFJDUQB-WUYKWKHLSA-N
MW661.81 g/mol
LogP5.08
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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)urea (PubChem CID 164555914) has the molecular formula C37H43N9O3 and a molecular weight of 661.81 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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)urea
PubChem CID164555914
Molecular FormulaC37H43N9O3
Molecular Weight661.81 g/mol
Exact Mass661.35
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-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N(C)Cc5cccnc5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H43N9O3/c1-21(40-37(48)43(3)19-24-6-5-13-39-18-24)29-11-9-25-14-31(44(35(25)41-29)20-23-7-8-23)34-22(2)45-32(42-34)15-26(16-33(45)49-4)36(47)46-27-10-12-30(46)28(38)17-27/h5-6,9,11,13-16,18,21,23,27-28,30H,7-8,10,12,17,19-20,38H2,1-4H3,(H,40,48)/t21-,27+,28-,30-/m1/s1
InChIKeyJQVQFHRHFJDUQB-WUYKWKHLSA-N
XLogP5.08
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 55.08
H-Bond Donors ≤ 52
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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)urea (CID 164555914) 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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)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)Cc5cccnc5)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-(pyridin-3-ylmethyl)urea?
The InChIKey is JQVQFHRHFJDUQB-WUYKWKHLSA-N. The full InChI is InChI=1S/C37H43N9O3/c1-21(40-37(48)43(3)19-24-6-5-13-39-18-24)29-11-9-25-14-31(44(35(25)41-29)20-23-7-8-23)34-22(2)45-32(42-34)15-26(16-33(45)49-4)36(47)46-27-10-12-30(46)28(38)17-27/h5-6,9,11,13-16,18,21,23,27-28,30H,7-8,10,12,17,19-20,38H2,1-4H3,(H,40,48)/t21-,27+,28-,30-/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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)urea has a molecular weight of 661.81 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 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-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 164555914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).