(1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde

C15H16N4O — CID 86678469

IUPAC(1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde
SMILESC[C@@H]1C[C@@H](C=O)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C15H16N4O/c1-9-4-10(8-20)5-11(9)13-6-17-14-7-18-15-12(19(13)14)2-3-16-15/h2-3,6-11,16H,4-5H2,1H3/t9-,10-,11+/m1/s1
InChIKeyPFVYNYQLVSRBAF-MXWKQRLJSA-N
MW268.32 g/mol
LogP2.54
Rot. Bonds2

About (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde

(1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde (PubChem CID 86678469) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde
PubChem CID86678469
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde
SMILESC[C@@H]1C[C@@H](C=O)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C15H16N4O/c1-9-4-10(8-20)5-11(9)13-6-17-14-7-18-15-12(19(13)14)2-3-16-15/h2-3,6-11,16H,4-5H2,1H3/t9-,10-,11+/m1/s1
InChIKeyPFVYNYQLVSRBAF-MXWKQRLJSA-N
XLogP2.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde?
The IUPAC name of (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde (CID 86678469) is (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde?
The canonical SMILES for (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde is C[C@@H]1C[C@@H](C=O)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde?
The InChIKey is PFVYNYQLVSRBAF-MXWKQRLJSA-N. The full InChI is InChI=1S/C15H16N4O/c1-9-4-10(8-20)5-11(9)13-6-17-14-7-18-15-12(19(13)14)2-3-16-15/h2-3,6-11,16H,4-5H2,1H3/t9-,10-,11+/m1/s1.
What are the key properties of (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde?
(1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde has a molecular weight of 268.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 86678469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).