2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide

C33H35N9O4 — CID 146186370

IUPAC2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide
SMILESCOCCOc1ccc(N2CCC(NC(=O)C(C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C33H35N9O4/c1-33(22-7-4-3-5-8-22,31(43)36-23-14-16-40(17-15-23)24-10-12-25(13-11-24)45-20-19-44-2)42-30-26(21-35-42)29-37-28(27-9-6-18-46-27)39-41(29)32(34)38-30/h3-13,18,21,23H,14-17,19-20H2,1-2H3,(H2,34,38)(H,36,43)
InChIKeyIBIIZNBPPQFZIO-UHFFFAOYSA-N
MW621.70 g/mol
LogP3.89
Rot. Bonds10

About 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide (PubChem CID 146186370) has the molecular formula C33H35N9O4 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide
PubChem CID146186370
Molecular FormulaC33H35N9O4
Molecular Weight621.70 g/mol
Exact Mass621.28
IUPAC Name2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide
SMILESCOCCOc1ccc(N2CCC(NC(=O)C(C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C33H35N9O4/c1-33(22-7-4-3-5-8-22,31(43)36-23-14-16-40(17-15-23)24-10-12-25(13-11-24)45-20-19-44-2)42-30-26(21-35-42)29-37-28(27-9-6-18-46-27)39-41(29)32(34)38-30/h3-13,18,21,23H,14-17,19-20H2,1-2H3,(H2,34,38)(H,36,43)
InChIKeyIBIIZNBPPQFZIO-UHFFFAOYSA-N
XLogP3.89
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide?
The IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide (CID 146186370) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide.
What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide?
The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide is COCCOc1ccc(N2CCC(NC(=O)C(C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide?
The InChIKey is IBIIZNBPPQFZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O4/c1-33(22-7-4-3-5-8-22,31(43)36-23-14-16-40(17-15-23)24-10-12-25(13-11-24)45-20-19-44-2)42-30-26(21-35-42)29-37-28(27-9-6-18-46-27)39-41(29)32(34)38-30/h3-13,18,21,23H,14-17,19-20H2,1-2H3,(H2,34,38)(H,36,43).
What are the key properties of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide?
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide has a molecular weight of 621.70 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[1-[4-(2-methoxyethoxy)phenyl]piperidin-4-yl]-2-phenylpropanamide is sourced from PubChem (CID 146186370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).