[(2S)-1-methylpyrrolidin-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

C19H24N6O — CID 58395366

IUPAC[(2S)-1-methylpyrrolidin-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
SMILESCN1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H24N6O/c1-23-8-2-3-16(23)19(26)24-9-5-13(6-10-24)25-12-22-15-11-21-18-14(17(15)25)4-7-20-18/h4,7,11-13,16H,2-3,5-6,8-10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyUSLJYMUSNAVLMJ-INIZCTEOSA-N
MW352.44 g/mol
LogP2.17
Rot. Bonds2

About [(2S)-1-methylpyrrolidin-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-methylpyrrolidin-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 58395366) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-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-methylpyrrolidin-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 CID58395366
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name[(2S)-1-methylpyrrolidin-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
SMILESCN1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H24N6O/c1-23-8-2-3-16(23)19(26)24-9-5-13(6-10-24)25-12-22-15-11-21-18-14(17(15)25)4-7-20-18/h4,7,11-13,16H,2-3,5-6,8-10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyUSLJYMUSNAVLMJ-INIZCTEOSA-N
XLogP2.17
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-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-methylpyrrolidin-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 58395366) is [(2S)-1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-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 CN1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-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 USLJYMUSNAVLMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N6O/c1-23-8-2-3-16(23)19(26)24-9-5-13(6-10-24)25-12-22-15-11-21-18-14(17(15)25)4-7-20-18/h4,7,11-13,16H,2-3,5-6,8-10H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-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-methylpyrrolidin-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 352.44 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-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 58395366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).