(7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C18H24N4O2 — CID 129471490

IUPAC(7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@H](c1ccncc1)N1CCC(N2C(=O)[C@@H]3CCCN3C2=O)CC1
InChIInChI=1S/C18H24N4O2/c1-13(14-4-8-19-9-5-14)20-11-6-15(7-12-20)22-17(23)16-3-2-10-21(16)18(22)24/h4-5,8-9,13,15-16H,2-3,6-7,10-12H2,1H3/t13-,16-/m0/s1
InChIKeyTTZSFWYNXXMJMW-BBRMVZONSA-N
MW328.42 g/mol
LogP2.03
Rot. Bonds3

About (7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 129471490) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID129471490
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@H](c1ccncc1)N1CCC(N2C(=O)[C@@H]3CCCN3C2=O)CC1
InChIInChI=1S/C18H24N4O2/c1-13(14-4-8-19-9-5-14)20-11-6-15(7-12-20)22-17(23)16-3-2-10-21(16)18(22)24/h4-5,8-9,13,15-16H,2-3,6-7,10-12H2,1H3/t13-,16-/m0/s1
InChIKeyTTZSFWYNXXMJMW-BBRMVZONSA-N
XLogP2.03
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.03
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-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 129471490) is (7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is C[C@@H](c1ccncc1)N1CCC(N2C(=O)[C@@H]3CCCN3C2=O)CC1.
What is the InChIKey of (7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is TTZSFWYNXXMJMW-BBRMVZONSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13(14-4-8-19-9-5-14)20-11-6-15(7-12-20)22-17(23)16-3-2-10-21(16)18(22)24/h4-5,8-9,13,15-16H,2-3,6-7,10-12H2,1H3/t13-,16-/m0/s1.
What are the key properties of (7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 328.42 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 129471490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).