(1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

About (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 11373493) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name	(1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID	11373493
Molecular Formula	C21H21N7O3
Molecular Weight	419.45 g/mol
Exact Mass	419.17
IUPAC Name	(1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILES	CCN1/C(=C(\C#N)c2ccnc(NC(=O)[C@@H]3O[C@@H]4CNC[C@H]3O4)n2)Nc2ccccc21
InChI	InChI=1S/C21H21N7O3/c1-2-28-15-6-4-3-5-14(15)25-19(28)12(9-22)13-7-8-24-21(26-13)27-20(29)18-16-10-23-11-17(30-16)31-18/h3-8,16-18,23,25H,2,10-11H2,1H3,(H,24,26,27,29)/b19-12+/t16-,17-,18-/m1/s1
InChIKey	DRXZDAVJAQFWQV-LCVMVFCRSA-N
XLogP	1.27
TPSA	124.43 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?

The IUPAC name of (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 11373493) is (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

What is the SMILES notation for (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?

The canonical SMILES for (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCN1/C(=C(\C#N)c2ccnc(NC(=O)[C@@H]3O[C@@H]4CNC[C@H]3O4)n2)Nc2ccccc21.

What is the InChIKey of (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?

The InChIKey is DRXZDAVJAQFWQV-LCVMVFCRSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-2-28-15-6-4-3-5-14(15)25-19(28)12(9-22)13-7-8-24-21(26-13)27-20(29)18-16-10-23-11-17(30-16)31-18/h3-8,16-18,23,25H,2,10-11H2,1H3,(H,24,26,27,29)/b19-12+/t16-,17-,18-/m1/s1.

What are the key properties of (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?

(1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 11373493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).