N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C23H27N5O3S — CID 164810367

IUPACN-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(N4CC5CC(C4)O5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C23H27N5O3S/c1-11-20(32-23(24-11)25-13(3)29)18-6-15-8-28(12(2)14-4-5-14)22(30)19(15)21(26-18)27-9-16-7-17(10-27)31-16/h6,12,14,16-17H,4-5,7-10H2,1-3H3,(H,24,25,29)/t12-,16?,17?/m0/s1
InChIKeyWUISRDXQIMJOMP-CDEQTRAXSA-N
MW453.57 g/mol
LogP3.20
Rot. Bonds5

About N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 164810367) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID164810367
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(N4CC5CC(C4)O5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C23H27N5O3S/c1-11-20(32-23(24-11)25-13(3)29)18-6-15-8-28(12(2)14-4-5-14)22(30)19(15)21(26-18)27-9-16-7-17(10-27)31-16/h6,12,14,16-17H,4-5,7-10H2,1-3H3,(H,24,25,29)/t12-,16?,17?/m0/s1
InChIKeyWUISRDXQIMJOMP-CDEQTRAXSA-N
XLogP3.20
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 164810367) is N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c(N4CC5CC(C4)O5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.
What is the InChIKey of N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is WUISRDXQIMJOMP-CDEQTRAXSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-11-20(32-23(24-11)25-13(3)29)18-6-15-8-28(12(2)14-4-5-14)22(30)19(15)21(26-18)27-9-16-7-17(10-27)31-16/h6,12,14,16-17H,4-5,7-10H2,1-3H3,(H,24,25,29)/t12-,16?,17?/m0/s1.
What are the key properties of N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 453.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1S)-1-cyclopropylethyl]-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 164810367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).