benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate

C30H37N7O3 — CID 142900619

About benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate

benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate (PubChem CID 142900619) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate
• PubChem CID: 142900619
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate
• SMILES: CCc1c(NCC(C=O)NC(=O)OCc2ccccc2)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C30H37N7O3/c1-2-25-28(32-17-24(18-38)35-30(39)40-19-21-7-4-3-5-8-21)33-20-34-29(25)37-15-12-22(13-16-37)26-11-10-23-9-6-14-31-27(23)36-26/h3-5,7-8,10-11,18,20,22,24H,2,6,9,12-17,19H2,1H3,(H,31,36)(H,35,39)(H,32,33,34)
• InChIKey: IFEYWFYNBXHEIM-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate (CID 142900619) is benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate is CCc1c(NCC(C=O)NC(=O)OCc2ccccc2)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate?

The InChIKey is IFEYWFYNBXHEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-2-25-28(32-17-24(18-38)35-30(39)40-19-21-7-4-3-5-8-21)33-20-34-29(25)37-15-12-22(13-16-37)26-11-10-23-9-6-14-31-27(23)36-26/h3-5,7-8,10-11,18,20,22,24H,2,6,9,12-17,19H2,1H3,(H,31,36)(H,35,39)(H,32,33,34).

What are the key properties of benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate?

benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142900619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).