[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone

C21H28N6O — CID 53341544

IUPAC[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
SMILESCC(C)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyXDHQVHVOFHWRNB-SFHVURJKSA-N
MW380.50 g/mol
LogP2.95
Rot. Bonds3

About [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone

[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone (PubChem CID 53341544) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
PubChem CID53341544
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
SMILESCC(C)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyXDHQVHVOFHWRNB-SFHVURJKSA-N
XLogP2.95
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone (CID 53341544) is [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone is CC(C)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
The InChIKey is XDHQVHVOFHWRNB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone has a molecular weight of 380.50 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-propan-2-ylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53341544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).