N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide

C23H25N9O3 — CID 59291837

IUPACN'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide
SMILESC#CCN(CC#N)C(=O)N1CC[C@@H](C)[C@@H](n2[nH]c(NC(=O)C(=O)NC)c3cnc4nccc4c32)C1
InChIInChI=1S/C23H25N9O3/c1-4-9-30(11-7-24)23(35)31-10-6-14(2)17(13-31)32-18-15-5-8-26-19(15)27-12-16(18)20(29-32)28-22(34)21(33)25-3/h1,5,8,12,14,17,29H,6,9-11,13H2,2-3H3,(H,25,33)(H,28,34)/t14-,17+/m1/s1
InChIKeyWUNMNGBZCBWMJT-PBHICJAKSA-N
MW475.51 g/mol
LogP1.06
Rot. Bonds4

About N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide

N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide (PubChem CID 59291837) has the molecular formula C23H25N9O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide
PubChem CID59291837
Molecular FormulaC23H25N9O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC NameN'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide
SMILESC#CCN(CC#N)C(=O)N1CC[C@@H](C)[C@@H](n2[nH]c(NC(=O)C(=O)NC)c3cnc4nccc4c32)C1
InChIInChI=1S/C23H25N9O3/c1-4-9-30(11-7-24)23(35)31-10-6-14(2)17(13-31)32-18-15-5-8-26-19(15)27-12-16(18)20(29-32)28-22(34)21(33)25-3/h1,5,8,12,14,17,29H,6,9-11,13H2,2-3H3,(H,25,33)(H,28,34)/t14-,17+/m1/s1
InChIKeyWUNMNGBZCBWMJT-PBHICJAKSA-N
XLogP1.06
TPSA152.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide?
The IUPAC name of N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide (CID 59291837) is N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide.
What is the SMILES notation for N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide?
The canonical SMILES for N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide is C#CCN(CC#N)C(=O)N1CC[C@@H](C)[C@@H](n2[nH]c(NC(=O)C(=O)NC)c3cnc4nccc4c32)C1.
What is the InChIKey of N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide?
The InChIKey is WUNMNGBZCBWMJT-PBHICJAKSA-N. The full InChI is InChI=1S/C23H25N9O3/c1-4-9-30(11-7-24)23(35)31-10-6-14(2)17(13-31)32-18-15-5-8-26-19(15)27-12-16(18)20(29-32)28-22(34)21(33)25-3/h1,5,8,12,14,17,29H,6,9-11,13H2,2-3H3,(H,25,33)(H,28,34)/t14-,17+/m1/s1.
What are the key properties of N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide?
N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide has a molecular weight of 475.51 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3R,4R)-1-[cyanomethyl(prop-2-ynyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide is sourced from PubChem (CID 59291837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).