N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea

C47H56N8O5 — CID 162167332

IUPACN-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea
SMILESCN(Cc1ccc(C(=O)N2CC3CC2CO3)cc1)C(=O)N(C)c1ccccn1.CN(Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1)C(=O)N(C)c1ccccn1
InChIInChI=1S/C26H32N4O2.C21H24N4O3/c1-29(26(32)30(2)23-5-3-4-10-27-23)16-17-6-8-20(9-7-17)25(31)28-24-21-12-18-11-19(14-21)15-22(24)13-18;1-23(21(27)24(2)19-5-3-4-10-22-19)12-15-6-8-16(9-7-15)20(26)25-13-18-11-17(25)14-28-18/h3-10,18-19,21-22,24H,11-16H2,1-2H3,(H,28,31);3-10,17-18H,11-14H2,1-2H3
InChIKeyZNHPQENCVKKCPG-UHFFFAOYSA-N
MW813.02 g/mol
LogP6.71
Rot. Bonds9

About N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea

N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea (PubChem CID 162167332) has the molecular formula C47H56N8O5 and a molecular weight of 813.02 g/mol. Its IUPAC name is N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound NameN-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea
PubChem CID162167332
Molecular FormulaC47H56N8O5
Molecular Weight813.02 g/mol
Exact Mass812.44
IUPAC NameN-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea
SMILESCN(Cc1ccc(C(=O)N2CC3CC2CO3)cc1)C(=O)N(C)c1ccccn1.CN(Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1)C(=O)N(C)c1ccccn1
InChIInChI=1S/C26H32N4O2.C21H24N4O3/c1-29(26(32)30(2)23-5-3-4-10-27-23)16-17-6-8-20(9-7-17)25(31)28-24-21-12-18-11-19(14-21)15-22(24)13-18;1-23(21(27)24(2)19-5-3-4-10-22-19)12-15-6-8-16(9-7-15)20(26)25-13-18-11-17(25)14-28-18/h3-10,18-19,21-22,24H,11-16H2,1-2H3,(H,28,31);3-10,17-18H,11-14H2,1-2H3
InChIKeyZNHPQENCVKKCPG-UHFFFAOYSA-N
XLogP6.71
TPSA131.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.02
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea?
The IUPAC name of N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea (CID 162167332) is N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea.
What is the SMILES notation for N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea?
The canonical SMILES for N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea is CN(Cc1ccc(C(=O)N2CC3CC2CO3)cc1)C(=O)N(C)c1ccccn1.CN(Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1)C(=O)N(C)c1ccccn1.
What is the InChIKey of N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea?
The InChIKey is ZNHPQENCVKKCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.C21H24N4O3/c1-29(26(32)30(2)23-5-3-4-10-27-23)16-17-6-8-20(9-7-17)25(31)28-24-21-12-18-11-19(14-21)15-22(24)13-18;1-23(21(27)24(2)19-5-3-4-10-22-19)12-15-6-8-16(9-7-15)20(26)25-13-18-11-17(25)14-28-18/h3-10,18-19,21-22,24H,11-16H2,1-2H3,(H,28,31);3-10,17-18H,11-14H2,1-2H3.
What are the key properties of N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea?
N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea has a molecular weight of 813.02 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 162167332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).