(3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide

C16H22N6O — CID 70880884

IUPAC(3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIInChI=1S/C16H22N6O/c1-17-15(23)11-5-9-21(10-11)16-12-2-6-18-7-3-13(12)20-14-4-8-19-22(14)16/h4,8,11,18H,2-3,5-7,9-10H2,1H3,(H,17,23)/t11-/m0/s1
InChIKeySRLZLEAQERBVAA-NSHDSACASA-N
MW314.39 g/mol
LogP-0.01
Rot. Bonds2

About (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide

(3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide (PubChem CID 70880884) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide
PubChem CID70880884
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name(3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIInChI=1S/C16H22N6O/c1-17-15(23)11-5-9-21(10-11)16-12-2-6-18-7-3-13(12)20-14-4-8-19-22(14)16/h4,8,11,18H,2-3,5-7,9-10H2,1H3,(H,17,23)/t11-/m0/s1
InChIKeySRLZLEAQERBVAA-NSHDSACASA-N
XLogP-0.01
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide (CID 70880884) is (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@H]1CCN(c2c3c(nc4ccnn24)CCNCC3)C1.
What is the InChIKey of (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide?
The InChIKey is SRLZLEAQERBVAA-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N6O/c1-17-15(23)11-5-9-21(10-11)16-12-2-6-18-7-3-13(12)20-14-4-8-19-22(14)16/h4,8,11,18H,2-3,5-7,9-10H2,1H3,(H,17,23)/t11-/m0/s1.
What are the key properties of (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide?
(3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 70880884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).