(2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

About (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

(2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 174200031) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name	(2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
PubChem CID	174200031
Molecular Formula	C29H31N5O4
Molecular Weight	513.60 g/mol
Exact Mass	513.24
IUPAC Name	(2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILES	CC(C)(C)[C@@]1(CC#N)CN(c2nc(C=O)nc3c2CCC(c2cccc4ccccc24)O3)CCN1C(=O)O
InChI	InChI=1S/C29H31N5O4/c1-28(2,3)29(13-14-30)18-33(15-16-34(29)27(36)37)25-22-11-12-23(38-26(22)32-24(17-35)31-25)21-10-6-8-19-7-4-5-9-20(19)21/h4-10,17,23H,11-13,15-16,18H2,1-3H3,(H,36,37)/t23?,29-/m1/s1
InChIKey	BJYYHLFXPFJZCQ-GJQLDDCUSA-N
XLogP	5.01
TPSA	119.65 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (CID 174200031) is (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is CC(C)(C)[C@@]1(CC#N)CN(c2nc(C=O)nc3c2CCC(c2cccc4ccccc24)O3)CCN1C(=O)O.

What is the InChIKey of (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?

The InChIKey is BJYYHLFXPFJZCQ-GJQLDDCUSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-28(2,3)29(13-14-30)18-33(15-16-34(29)27(36)37)25-22-11-12-23(38-26(22)32-24(17-35)31-25)21-10-6-8-19-7-4-5-9-20(19)21/h4-10,17,23H,11-13,15-16,18H2,1-3H3,(H,36,37)/t23?,29-/m1/s1.

What are the key properties of (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?

(2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 513.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 174200031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).