N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide

C23H29N3O3 — CID 56941479

IUPACN-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide
SMILESCc1cc(C(=O)c2cccn2C)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H29N3O3/c1-13-7-18(21(27)17-5-4-6-25(17)2)26(3)20(13)22(28)24-19-15-8-14-9-16(19)12-23(29,10-14)11-15/h4-7,14-16,19,29H,8-12H2,1-3H3,(H,24,28)
InChIKeyCYPRGYVWJYZSMA-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.57
Rot. Bonds4

About N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide

N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide (PubChem CID 56941479) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide
PubChem CID56941479
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide
SMILESCc1cc(C(=O)c2cccn2C)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H29N3O3/c1-13-7-18(21(27)17-5-4-6-25(17)2)26(3)20(13)22(28)24-19-15-8-14-9-16(19)12-23(29,10-14)11-15/h4-7,14-16,19,29H,8-12H2,1-3H3,(H,24,28)
InChIKeyCYPRGYVWJYZSMA-UHFFFAOYSA-N
XLogP2.57
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide (CID 56941479) is N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide is Cc1cc(C(=O)c2cccn2C)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide?
The InChIKey is CYPRGYVWJYZSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-13-7-18(21(27)17-5-4-6-25(17)2)26(3)20(13)22(28)24-19-15-8-14-9-16(19)12-23(29,10-14)11-15/h4-7,14-16,19,29H,8-12H2,1-3H3,(H,24,28).
What are the key properties of N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-1,3-dimethyl-5-(1-methylpyrrole-2-carbonyl)pyrrole-2-carboxamide is sourced from PubChem (CID 56941479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).