N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C37H45N9O6 — CID 137340036

About N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 137340036) has the molecular formula C37H45N9O6 and a molecular weight of 711.82 g/mol. Its IUPAC name is N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
• PubChem CID: 137340036
• Molecular Formula: C37H45N9O6
• Molecular Weight: 711.82 g/mol
• Exact Mass: 711.35
• IUPAC Name: N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
• SMILES: C[C@@H]1NC(=O)[C@@H](NC(=O)CN2CCN(c3ncccn3)CC2)Cc2ccc(cc2)OCCNC(=O)C2(CC2)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C37H45N9O6/c1-25-32(48)43-30(22-26-6-3-2-4-7-26)34(50)44-37(12-13-37)35(51)38-16-21-52-28-10-8-27(9-11-28)23-29(33(49)41-25)42-31(47)24-45-17-19-46(20-18-45)36-39-14-5-15-40-36/h2-11,14-15,25,29-30H,12-13,16-24H2,1H3,(H,38,51)(H,41,49)(H,42,47)(H,43,48)(H,44,50)/t25-,29-,30+/m0/s1
• InChIKey: SCVDPMZBMRWKOT-JPHFWNGBSA-N
• XLogP: -0.28
• TPSA: 186.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.82
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?

The IUPAC name of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 137340036) is N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is C[C@@H]1NC(=O)[C@@H](NC(=O)CN2CCN(c3ncccn3)CC2)Cc2ccc(cc2)OCCNC(=O)C2(CC2)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?

The InChIKey is SCVDPMZBMRWKOT-JPHFWNGBSA-N. The full InChI is InChI=1S/C37H45N9O6/c1-25-32(48)43-30(22-26-6-3-2-4-7-26)34(50)44-37(12-13-37)35(51)38-16-21-52-28-10-8-27(9-11-28)23-29(33(49)41-25)42-31(47)24-45-17-19-46(20-18-45)36-39-14-5-15-40-36/h2-11,14-15,25,29-30H,12-13,16-24H2,1H3,(H,38,51)(H,41,49)(H,42,47)(H,43,48)(H,44,50)/t25-,29-,30+/m0/s1.

What are the key properties of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?

N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 711.82 g/mol, XLogP of -0.28, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 137340036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).