(2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene

C25H29N5 — CID 118640385

IUPAC(2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene
SMILESc1ccc(CN2C[C@@H]3[C@H](C2)N(CC2CC2)CCc2c(-c4ccccc4)nnn23)cc1
InChIInChI=1S/C25H29N5/c1-3-7-19(8-4-1)15-28-17-23-24(18-28)30-22(13-14-29(23)16-20-11-12-20)25(26-27-30)21-9-5-2-6-10-21/h1-10,20,23-24H,11-18H2/t23-,24+/m0/s1
InChIKeyCCYFSCWZLKSTNF-BJKOFHAPSA-N
MW399.54 g/mol
LogP3.64
Rot. Bonds5

About (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene

(2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene (PubChem CID 118640385) has the molecular formula C25H29N5 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene.

Molecular Properties

Compound Name(2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene
PubChem CID118640385
Molecular FormulaC25H29N5
Molecular Weight399.54 g/mol
Exact Mass399.24
IUPAC Name(2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene
SMILESc1ccc(CN2C[C@@H]3[C@H](C2)N(CC2CC2)CCc2c(-c4ccccc4)nnn23)cc1
InChIInChI=1S/C25H29N5/c1-3-7-19(8-4-1)15-28-17-23-24(18-28)30-22(13-14-29(23)16-20-11-12-20)25(26-27-30)21-9-5-2-6-10-21/h1-10,20,23-24H,11-18H2/t23-,24+/m0/s1
InChIKeyCCYFSCWZLKSTNF-BJKOFHAPSA-N
XLogP3.64
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene with MolForge

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Related Compounds

(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 159018813
(2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 147976377
1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone
CID 135309461
(2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen
CID 144988295
2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine
CID 144988343
(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460772
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86297180
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol
CID 24782861
(3R)-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 102977250

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene?
The IUPAC name of (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene (CID 118640385) is (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene.
What is the SMILES notation for (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene?
The canonical SMILES for (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene is c1ccc(CN2C[C@@H]3[C@H](C2)N(CC2CC2)CCc2c(-c4ccccc4)nnn23)cc1.
What is the InChIKey of (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene?
The InChIKey is CCYFSCWZLKSTNF-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H29N5/c1-3-7-19(8-4-1)15-28-17-23-24(18-28)30-22(13-14-29(23)16-20-11-12-20)25(26-27-30)21-9-5-2-6-10-21/h1-10,20,23-24H,11-18H2/t23-,24+/m0/s1.
What are the key properties of (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene?
(2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene has a molecular weight of 399.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene is sourced from PubChem (CID 118640385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).