(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone

C16H24ClN3O2 — CID 97096978

IUPAC(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
SMILESCCOc1ncc(C(=O)N2C[C@H](CC)[C@H](N(C)C)C2)cc1Cl
InChIInChI=1S/C16H24ClN3O2/c1-5-11-9-20(10-14(11)19(3)4)16(21)12-7-13(17)15(18-8-12)22-6-2/h7-8,11,14H,5-6,9-10H2,1-4H3/t11-,14+/m0/s1
InChIKeyFSVGRVHUPYQGQK-SMDDNHRTSA-N
MW325.84 g/mol
LogP2.55
Rot. Bonds5

About (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone

(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone (PubChem CID 97096978) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
PubChem CID97096978
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
SMILESCCOc1ncc(C(=O)N2C[C@H](CC)[C@H](N(C)C)C2)cc1Cl
InChIInChI=1S/C16H24ClN3O2/c1-5-11-9-20(10-14(11)19(3)4)16(21)12-7-13(17)15(18-8-12)22-6-2/h7-8,11,14H,5-6,9-10H2,1-4H3/t11-,14+/m0/s1
InChIKeyFSVGRVHUPYQGQK-SMDDNHRTSA-N
XLogP2.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone (CID 97096978) is (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone is CCOc1ncc(C(=O)N2C[C@H](CC)[C@H](N(C)C)C2)cc1Cl.
What is the InChIKey of (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone?
The InChIKey is FSVGRVHUPYQGQK-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-5-11-9-20(10-14(11)19(3)4)16(21)12-7-13(17)15(18-8-12)22-6-2/h7-8,11,14H,5-6,9-10H2,1-4H3/t11-,14+/m0/s1.
What are the key properties of (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone?
(5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone has a molecular weight of 325.84 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6-ethoxy-3-pyridinyl)-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97096978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).