(2S)-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-methylmorpholine-4-carboxamide

C35H44N8O4 — CID 164555862

IUPAC(2S)-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-methylmorpholine-4-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CCO[C@@H](C)C5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C35H44N8O4/c1-19-17-40(11-12-47-19)35(45)37-20(2)27-9-7-23-13-29(41(33(23)38-27)18-22-5-6-22)32-21(3)42-30(39-32)14-24(15-31(42)46-4)34(44)43-25-8-10-28(43)26(36)16-25/h7,9,13-15,19-20,22,25-26,28H,5-6,8,10-12,16-18,36H2,1-4H3,(H,37,45)/t19-,20+,25-,26+,28+/m0/s1
InChIKeyXLFRTKXSXYRMCR-NQLGDYOOSA-N
MW640.79 g/mol
LogP4.27
Rot. Bonds7

About (2S)-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-methylmorpholine-4-carboxamide

(2S)-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-methylmorpholine-4-carboxamide (PubChem CID 164555862) has the molecular formula C35H44N8O4 and a molecular weight of 640.79 g/mol. Its IUPAC name is (2S)-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-methylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-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-methylmorpholine-4-carboxamide
PubChem CID164555862
Molecular FormulaC35H44N8O4
Molecular Weight640.79 g/mol
Exact Mass640.35
IUPAC Name(2S)-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-methylmorpholine-4-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CCO[C@@H](C)C5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C35H44N8O4/c1-19-17-40(11-12-47-19)35(45)37-20(2)27-9-7-23-13-29(41(33(23)38-27)18-22-5-6-22)32-21(3)42-30(39-32)14-24(15-31(42)46-4)34(44)43-25-8-10-28(43)26(36)16-25/h7,9,13-15,19-20,22,25-26,28H,5-6,8,10-12,16-18,36H2,1-4H3,(H,37,45)/t19-,20+,25-,26+,28+/m0/s1
InChIKeyXLFRTKXSXYRMCR-NQLGDYOOSA-N
XLogP4.27
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.79
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-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-methylmorpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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-methylmorpholine-4-carboxamide?
The IUPAC name of (2S)-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-methylmorpholine-4-carboxamide (CID 164555862) is (2S)-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-methylmorpholine-4-carboxamide.
What is the SMILES notation for (2S)-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-methylmorpholine-4-carboxamide?
The canonical SMILES for (2S)-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-methylmorpholine-4-carboxamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CCO[C@@H](C)C5)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of (2S)-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-methylmorpholine-4-carboxamide?
The InChIKey is XLFRTKXSXYRMCR-NQLGDYOOSA-N. The full InChI is InChI=1S/C35H44N8O4/c1-19-17-40(11-12-47-19)35(45)37-20(2)27-9-7-23-13-29(41(33(23)38-27)18-22-5-6-22)32-21(3)42-30(39-32)14-24(15-31(42)46-4)34(44)43-25-8-10-28(43)26(36)16-25/h7,9,13-15,19-20,22,25-26,28H,5-6,8,10-12,16-18,36H2,1-4H3,(H,37,45)/t19-,20+,25-,26+,28+/m0/s1.
What are the key properties of (2S)-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-methylmorpholine-4-carboxamide?
(2S)-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-methylmorpholine-4-carboxamide has a molecular weight of 640.79 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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-methylmorpholine-4-carboxamide is sourced from PubChem (CID 164555862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).