(7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C16H19ClN4O2 — CID 124727490

IUPAC(7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@]12CCCN1C(=O)N([C@@H]1CCN(c3ncccc3Cl)C1)C2=O
InChIInChI=1S/C16H19ClN4O2/c1-16-6-3-8-20(16)15(23)21(14(16)22)11-5-9-19(10-11)13-12(17)4-2-7-18-13/h2,4,7,11H,3,5-6,8-10H2,1H3/t11-,16+/m1/s1
InChIKeyCZYYKKOPZZWHSM-BZNIZROVSA-N
MW334.81 g/mol
LogP2.13
Rot. Bonds2

About (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124727490) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124727490
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name(7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@]12CCCN1C(=O)N([C@@H]1CCN(c3ncccc3Cl)C1)C2=O
InChIInChI=1S/C16H19ClN4O2/c1-16-6-3-8-20(16)15(23)21(14(16)22)11-5-9-19(10-11)13-12(17)4-2-7-18-13/h2,4,7,11H,3,5-6,8-10H2,1H3/t11-,16+/m1/s1
InChIKeyCZYYKKOPZZWHSM-BZNIZROVSA-N
XLogP2.13
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 124727490) is (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is C[C@@]12CCCN1C(=O)N([C@@H]1CCN(c3ncccc3Cl)C1)C2=O.
What is the InChIKey of (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is CZYYKKOPZZWHSM-BZNIZROVSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-16-6-3-8-20(16)15(23)21(14(16)22)11-5-9-19(10-11)13-12(17)4-2-7-18-13/h2,4,7,11H,3,5-6,8-10H2,1H3/t11-,16+/m1/s1.
What are the key properties of (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 334.81 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 124727490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).