6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile

C24H33N5O3 — CID 90295128

IUPAC6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile
SMILESCC[C@@H]1CN(c2nc(C3CC3)c(CO)c(CC(C)C)c2C#N)CCN1C(O)c1cocn1
InChIInChI=1S/C24H33N5O3/c1-4-17-11-28(7-8-29(17)24(31)21-13-32-14-26-21)23-19(10-25)18(9-15(2)3)20(12-30)22(27-23)16-5-6-16/h13-17,24,30-31H,4-9,11-12H2,1-3H3/t17-,24?/m1/s1
InChIKeyDFHSZRDLACWCIC-BPNWFJGMSA-N
MW439.56 g/mol
LogP3.10
Rot. Bonds8

About 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile

6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile (PubChem CID 90295128) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile
PubChem CID90295128
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile
SMILESCC[C@@H]1CN(c2nc(C3CC3)c(CO)c(CC(C)C)c2C#N)CCN1C(O)c1cocn1
InChIInChI=1S/C24H33N5O3/c1-4-17-11-28(7-8-29(17)24(31)21-13-32-14-26-21)23-19(10-25)18(9-15(2)3)20(12-30)22(27-23)16-5-6-16/h13-17,24,30-31H,4-9,11-12H2,1-3H3/t17-,24?/m1/s1
InChIKeyDFHSZRDLACWCIC-BPNWFJGMSA-N
XLogP3.10
TPSA109.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-cyclohexyl-6-[(3R)-3-methyl-4-(1,3-oxazole-4-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 71118627
3,3-dimethyl-6-[(3R)-3-methyl-4-(1,3-oxazole-4-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282995
8-cyclohexyl-6-[3-methyl-4-(1,3-oxazole-4-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 71118632
8-cyclopropyl-6-[(3R)-3-ethyl-4-(1,3-oxazole-4-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 71477438
3,3-dimethyl-6-[(3R)-4-(1,3-oxazole-4-carbonyl)-3-propan-2-ylpiperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282991
3,3-Dimethyl-6-[4-(1,3-oxazole-4-carbonyl)-3-propan-2-ylpiperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282993
3,3-Dimethyl-6-[3-methyl-4-(1,3-oxazole-4-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282998
8-hexan-2-yl-6-[(3R)-3-methyl-4-(1,3-oxazole-4-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 90295095
8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(1,3-oxazole-4-carbonyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 130266348
8-Cyclopropyl-3,3-dimethyl-6-[4-(1,3-oxazole-4-carbonyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 130273043

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile (CID 90295128) is 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile is CC[C@@H]1CN(c2nc(C3CC3)c(CO)c(CC(C)C)c2C#N)CCN1C(O)c1cocn1.
What is the InChIKey of 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile?
The InChIKey is DFHSZRDLACWCIC-BPNWFJGMSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-4-17-11-28(7-8-29(17)24(31)21-13-32-14-26-21)23-19(10-25)18(9-15(2)3)20(12-30)22(27-23)16-5-6-16/h13-17,24,30-31H,4-9,11-12H2,1-3H3/t17-,24?/m1/s1.
What are the key properties of 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile?
6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile has a molecular weight of 439.56 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[(3R)-3-ethyl-4-[hydroxy(1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-(hydroxymethyl)-4-(2-methylpropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 90295128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).