N'-[3-[(3R,4R)-1-(4-cyanopiperidine-1-carbonyl)-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

C24H29N9O3 — CID 59291888

IUPACN'-[3-[(3R,4R)-1-(4-cyanopiperidine-1-carbonyl)-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
SMILESCNC(=O)C(=O)Nc1[nH]n([C@H]2CN(C(=O)N3CCC(C#N)CC3)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C24H29N9O3/c1-14-4-8-32(24(36)31-9-5-15(11-25)6-10-31)13-18(14)33-19-16-3-7-27-20(16)28-12-17(19)21(30-33)29-23(35)22(34)26-2/h3,7,12,14-15,18,30H,4-6,8-10,13H2,1-2H3,(H,26,34)(H,29,35)/t14-,18+/m1/s1
InChIKeyMNGPPILGELXWKQ-KDOFPFPSSA-N
MW491.56 g/mol
LogP1.84
Rot. Bonds2

About N'-[3-[(3R,4R)-1-(4-cyanopiperidine-1-carbonyl)-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-(4-cyanopiperidine-1-carbonyl)-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 59291888) has the molecular formula C24H29N9O3 and a molecular weight of 491.56 g/mol. Its IUPAC name is N'-[3-[(3R,4R)-1-(4-cyanopiperidine-1-carbonyl)-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-(4-cyanopiperidine-1-carbonyl)-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 CID59291888
Molecular FormulaC24H29N9O3
Molecular Weight491.56 g/mol
Exact Mass491.24
IUPAC NameN'-[3-[(3R,4R)-1-(4-cyanopiperidine-1-carbonyl)-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
SMILESCNC(=O)C(=O)Nc1[nH]n([C@H]2CN(C(=O)N3CCC(C#N)CC3)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C24H29N9O3/c1-14-4-8-32(24(36)31-9-5-15(11-25)6-10-31)13-18(14)33-19-16-3-7-27-20(16)28-12-17(19)21(30-33)29-23(35)22(34)26-2/h3,7,12,14-15,18,30H,4-6,8-10,13H2,1-2H3,(H,26,34)(H,29,35)/t14-,18+/m1/s1
InChIKeyMNGPPILGELXWKQ-KDOFPFPSSA-N
XLogP1.84
TPSA152.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 51.84
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-(4-cyanopiperidine-1-carbonyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3R,4R)-1-(4-cyanopiperidine-1-carbonyl)-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-(4-cyanopiperidine-1-carbonyl)-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 59291888) is N'-[3-[(3R,4R)-1-(4-cyanopiperidine-1-carbonyl)-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-(4-cyanopiperidine-1-carbonyl)-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-(4-cyanopiperidine-1-carbonyl)-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 CNC(=O)C(=O)Nc1[nH]n([C@H]2CN(C(=O)N3CCC(C#N)CC3)CC[C@H]2C)c2c1cnc1nccc12.
What is the InChIKey of N'-[3-[(3R,4R)-1-(4-cyanopiperidine-1-carbonyl)-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 MNGPPILGELXWKQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C24H29N9O3/c1-14-4-8-32(24(36)31-9-5-15(11-25)6-10-31)13-18(14)33-19-16-3-7-27-20(16)28-12-17(19)21(30-33)29-23(35)22(34)26-2/h3,7,12,14-15,18,30H,4-6,8-10,13H2,1-2H3,(H,26,34)(H,29,35)/t14-,18+/m1/s1.
What are the key properties of N'-[3-[(3R,4R)-1-(4-cyanopiperidine-1-carbonyl)-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-(4-cyanopiperidine-1-carbonyl)-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 491.56 g/mol, XLogP of 1.84, 2 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-(4-cyanopiperidine-1-carbonyl)-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 59291888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).