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]-N-(cyclopropylmethyl)oxamide

C23H26N8O3 — CID 24959584

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]-N-(cyclopropylmethyl)oxamide
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1[nH]c(NC(=O)C(=O)NCC2CC2)c2cnc3nccc3c21
InChIInChI=1S/C23H26N8O3/c1-13-6-9-30(18(32)4-7-24)12-17(13)31-19-15-5-8-25-20(15)26-11-16(19)21(29-31)28-23(34)22(33)27-10-14-2-3-14/h5,8,11,13-14,17,29H,2-4,6,9-10,12H2,1H3,(H,27,33)(H,28,34)/t13-,17+/m1/s1
InChIKeyQSOBZPOQDHXRPW-DYVFJYSZSA-N
MW462.51 g/mol
LogP1.70
Rot. Bonds5

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]-N-(cyclopropylmethyl)oxamide

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]-N-(cyclopropylmethyl)oxamide (PubChem CID 24959584) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 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]-N-(cyclopropylmethyl)oxamide.

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]-N-(cyclopropylmethyl)oxamide
PubChem CID24959584
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
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]-N-(cyclopropylmethyl)oxamide
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1[nH]c(NC(=O)C(=O)NCC2CC2)c2cnc3nccc3c21
InChIInChI=1S/C23H26N8O3/c1-13-6-9-30(18(32)4-7-24)12-17(13)31-19-15-5-8-25-20(15)26-11-16(19)21(29-31)28-23(34)22(33)27-10-14-2-3-14/h5,8,11,13-14,17,29H,2-4,6,9-10,12H2,1H3,(H,27,33)(H,28,34)/t13-,17+/m1/s1
InChIKeyQSOBZPOQDHXRPW-DYVFJYSZSA-N
XLogP1.70
TPSA148.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]-N-(cyclopropylmethyl)oxamide with MolForge

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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]-N-(cyclopropylmethyl)oxamide?
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]-N-(cyclopropylmethyl)oxamide (CID 24959584) 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]-N-(cyclopropylmethyl)oxamide.
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]-N-(cyclopropylmethyl)oxamide?
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]-N-(cyclopropylmethyl)oxamide is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1[nH]c(NC(=O)C(=O)NCC2CC2)c2cnc3nccc3c21.
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]-N-(cyclopropylmethyl)oxamide?
The InChIKey is QSOBZPOQDHXRPW-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H26N8O3/c1-13-6-9-30(18(32)4-7-24)12-17(13)31-19-15-5-8-25-20(15)26-11-16(19)21(29-31)28-23(34)22(33)27-10-14-2-3-14/h5,8,11,13-14,17,29H,2-4,6,9-10,12H2,1H3,(H,27,33)(H,28,34)/t13-,17+/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]-N-(cyclopropylmethyl)oxamide?
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]-N-(cyclopropylmethyl)oxamide has a molecular weight of 462.51 g/mol, XLogP of 1.70, 5 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-(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]-N-(cyclopropylmethyl)oxamide is sourced from PubChem (CID 24959584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).