(4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C17H20ClN3O3 — CID 100697348

IUPAC(4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@@H]2[C@H]1CCCN2C(=O)c1cnc(OCC2CC2)c(Cl)c1
InChIInChI=1S/C17H20ClN3O3/c18-13-6-11(7-20-16(13)24-9-10-3-4-10)17(23)21-5-1-2-12-14(21)8-19-15(12)22/h6-7,10,12,14H,1-5,8-9H2,(H,19,22)/t12-,14-/m1/s1
InChIKeyAWVVEZQXEJHGOQ-TZMCWYRMSA-N
MW349.82 g/mol
LogP1.87
Rot. Bonds4

About (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 100697348) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID100697348
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name(4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@@H]2[C@H]1CCCN2C(=O)c1cnc(OCC2CC2)c(Cl)c1
InChIInChI=1S/C17H20ClN3O3/c18-13-6-11(7-20-16(13)24-9-10-3-4-10)17(23)21-5-1-2-12-14(21)8-19-15(12)22/h6-7,10,12,14H,1-5,8-9H2,(H,19,22)/t12-,14-/m1/s1
InChIKeyAWVVEZQXEJHGOQ-TZMCWYRMSA-N
XLogP1.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

1-(3-chloro-4-hydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196218
1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195179
1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195185
1-(4-amino-2-chlorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194185
1-(3,4-dihydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280802
1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197695
1-(2,6-dichloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103354357
1-(5-chloro-2-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274744
(4aS,7aR)-1-(1,2,5-thiadiazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 99793193
chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 164660381
5-chloro-6-(cyclopropylmethoxy)-N-methylpyridine-3-carboxamide
CID 75503604
1-(5-amino-2-fluorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194198

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 100697348) is (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NC[C@@H]2[C@H]1CCCN2C(=O)c1cnc(OCC2CC2)c(Cl)c1.
What is the InChIKey of (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AWVVEZQXEJHGOQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c18-13-6-11(7-20-16(13)24-9-10-3-4-10)17(23)21-5-1-2-12-14(21)8-19-15(12)22/h6-7,10,12,14H,1-5,8-9H2,(H,19,22)/t12-,14-/m1/s1.
What are the key properties of (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 349.82 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 100697348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).