(3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide

C20H30N4O — CID 100851588

IUPAC(3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@@H]1CCCN(c3ncccn3)C1)C2
InChIInChI=1S/C20H30N4O/c1-19(2)15-7-8-20(19,3)16(12-15)23-17(25)14-6-4-11-24(13-14)18-21-9-5-10-22-18/h5,9-10,14-16H,4,6-8,11-13H2,1-3H3,(H,23,25)/t14-,15+,16+,20+/m1/s1
InChIKeyNEGRNDYCWFKKOP-OLPIVMHESA-N
MW342.49 g/mol
LogP3.02
Rot. Bonds3

About (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide

(3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide (PubChem CID 100851588) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide
PubChem CID100851588
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name(3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@@H]1CCCN(c3ncccn3)C1)C2
InChIInChI=1S/C20H30N4O/c1-19(2)15-7-8-20(19,3)16(12-15)23-17(25)14-6-4-11-24(13-14)18-21-9-5-10-22-18/h5,9-10,14-16H,4,6-8,11-13H2,1-3H3,(H,23,25)/t14-,15+,16+,20+/m1/s1
InChIKeyNEGRNDYCWFKKOP-OLPIVMHESA-N
XLogP3.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide (CID 100851588) is (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@@H]1CCCN(c3ncccn3)C1)C2.
What is the InChIKey of (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide?
The InChIKey is NEGRNDYCWFKKOP-OLPIVMHESA-N. The full InChI is InChI=1S/C20H30N4O/c1-19(2)15-7-8-20(19,3)16(12-15)23-17(25)14-6-4-11-24(13-14)18-21-9-5-10-22-18/h5,9-10,14-16H,4,6-8,11-13H2,1-3H3,(H,23,25)/t14-,15+,16+,20+/m1/s1.
What are the key properties of (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide?
(3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide has a molecular weight of 342.49 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-pyrimidin-2-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide is sourced from PubChem (CID 100851588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).