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

C20H25N7O2 — CID 59291933

IUPACN-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
SMILESC[C@@H]1CCNC[C@@H]1n1[nH]c(NC(=O)C(=O)NCC2CC2)c2cnc3nccc3c21
InChIInChI=1S/C20H25N7O2/c1-11-4-6-21-10-15(11)27-16-13-5-7-22-17(13)23-9-14(16)18(26-27)25-20(29)19(28)24-8-12-2-3-12/h5,7,9,11-12,15,21,26H,2-4,6,8,10H2,1H3,(H,24,28)(H,25,29)/t11-,15+/m1/s1
InChIKeyDHHVWZKYJJJNGE-ABAIWWIYSA-N
MW395.47 g/mol
LogP1.55
Rot. Bonds4

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

N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (PubChem CID 59291933) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
PubChem CID59291933
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC NameN-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
SMILESC[C@@H]1CCNC[C@@H]1n1[nH]c(NC(=O)C(=O)NCC2CC2)c2cnc3nccc3c21
InChIInChI=1S/C20H25N7O2/c1-11-4-6-21-10-15(11)27-16-13-5-7-22-17(13)23-9-14(16)18(26-27)25-20(29)19(28)24-8-12-2-3-12/h5,7,9,11-12,15,21,26H,2-4,6,8,10H2,1H3,(H,24,28)(H,25,29)/t11-,15+/m1/s1
InChIKeyDHHVWZKYJJJNGE-ABAIWWIYSA-N
XLogP1.55
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The IUPAC name of N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (CID 59291933) is N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The canonical SMILES for N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide is C[C@@H]1CCNC[C@@H]1n1[nH]c(NC(=O)C(=O)NCC2CC2)c2cnc3nccc3c21.
What is the InChIKey of N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The InChIKey is DHHVWZKYJJJNGE-ABAIWWIYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-11-4-6-21-10-15(11)27-16-13-5-7-22-17(13)23-9-14(16)18(26-27)25-20(29)19(28)24-8-12-2-3-12/h5,7,9,11-12,15,21,26H,2-4,6,8,10H2,1H3,(H,24,28)(H,25,29)/t11-,15+/m1/s1.
What are the key properties of N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide has a molecular weight of 395.47 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N'-[3-[(3R,4R)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide is sourced from PubChem (CID 59291933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).