[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone

C31H38N8O4S — CID 167135314

IUPAC[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc(N5CCNCCS5(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C31H38N8O4S/c1-18-29(34-27-14-21(15-28(43-2)38(18)27)31(40)39-22-6-7-24(39)23(32)16-22)25-13-20-5-8-26(35-30(20)36(25)17-19-3-4-19)37-11-9-33-10-12-44(37,41)42/h5,8,13-15,19,22-24,33H,3-4,6-7,9-12,16-17,32H2,1-2H3/t22-,23+,24+/m0/s1
InChIKeyAYPOFBCPZVCFFN-RBZQAINGSA-N
MW618.76 g/mol
LogP2.52
Rot. Bonds6

About [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone

[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone (PubChem CID 167135314) has the molecular formula C31H38N8O4S and a molecular weight of 618.76 g/mol. Its IUPAC name is [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone
PubChem CID167135314
Molecular FormulaC31H38N8O4S
Molecular Weight618.76 g/mol
Exact Mass618.27
IUPAC Name[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc(N5CCNCCS5(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C31H38N8O4S/c1-18-29(34-27-14-21(15-28(43-2)38(18)27)31(40)39-22-6-7-24(39)23(32)16-22)25-13-20-5-8-26(35-30(20)36(25)17-19-3-4-19)37-11-9-33-10-12-44(37,41)42/h5,8,13-15,19,22-24,33H,3-4,6-7,9-12,16-17,32H2,1-2H3/t22-,23+,24+/m0/s1
InChIKeyAYPOFBCPZVCFFN-RBZQAINGSA-N
XLogP2.52
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.76
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone?
The IUPAC name of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone (CID 167135314) is [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone.
What is the SMILES notation for [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone?
The canonical SMILES for [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc(N5CCNCCS5(=O)=O)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone?
The InChIKey is AYPOFBCPZVCFFN-RBZQAINGSA-N. The full InChI is InChI=1S/C31H38N8O4S/c1-18-29(34-27-14-21(15-28(43-2)38(18)27)31(40)39-22-6-7-24(39)23(32)16-22)25-13-20-5-8-26(35-30(20)36(25)17-19-3-4-19)37-11-9-33-10-12-44(37,41)42/h5,8,13-15,19,22-24,33H,3-4,6-7,9-12,16-17,32H2,1-2H3/t22-,23+,24+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone?
[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone has a molecular weight of 618.76 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone is sourced from PubChem (CID 167135314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).