N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide

C19H21N7O2 — CID 24958851

IUPACN-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide
SMILESCC(=O)Nc1[nH]n([C@H]2CN(C(=O)CC#N)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C19H21N7O2/c1-11-5-8-25(16(28)3-6-20)10-15(11)26-17-13-4-7-21-18(13)22-9-14(17)19(24-26)23-12(2)27/h4,7,9,11,15,24H,3,5,8,10H2,1-2H3,(H,23,27)/t11-,15+/m1/s1
InChIKeyRFOWWCYVYKSRMP-ABAIWWIYSA-N
MW379.42 g/mol
LogP2.19
Rot. Bonds3

About N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide

N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide (PubChem CID 24958851) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide
PubChem CID24958851
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC NameN-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide
SMILESCC(=O)Nc1[nH]n([C@H]2CN(C(=O)CC#N)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C19H21N7O2/c1-11-5-8-25(16(28)3-6-20)10-15(11)26-17-13-4-7-21-18(13)22-9-14(17)19(24-26)23-12(2)27/h4,7,9,11,15,24H,3,5,8,10H2,1-2H3,(H,23,27)/t11-,15+/m1/s1
InChIKeyRFOWWCYVYKSRMP-ABAIWWIYSA-N
XLogP2.19
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide?
The IUPAC name of N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide (CID 24958851) is N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide.
What is the SMILES notation for N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide?
The canonical SMILES for N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide is CC(=O)Nc1[nH]n([C@H]2CN(C(=O)CC#N)CC[C@H]2C)c2c1cnc1nccc12.
What is the InChIKey of N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide?
The InChIKey is RFOWWCYVYKSRMP-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-11-5-8-25(16(28)3-6-20)10-15(11)26-17-13-4-7-21-18(13)22-9-14(17)19(24-26)23-12(2)27/h4,7,9,11,15,24H,3,5,8,10H2,1-2H3,(H,23,27)/t11-,15+/m1/s1.
What are the key properties of N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide?
N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide has a molecular weight of 379.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]acetamide is sourced from PubChem (CID 24958851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).