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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide

C29H27N9O3 — CID 146186273

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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide
SMILESCC(C(=O)NCc1cccc(C2(O)CCC2)n1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C29H27N9O3/c1-28(18-8-3-2-4-9-18,26(39)31-16-19-10-5-12-22(33-19)29(40)13-7-14-29)38-25-20(17-32-38)24-34-23(21-11-6-15-41-21)36-37(24)27(30)35-25/h2-6,8-12,15,17,40H,7,13-14,16H2,1H3,(H2,30,35)(H,31,39)
InChIKeyPOLFGBWMBKHFPA-UHFFFAOYSA-N
MW549.60 g/mol
LogP3.16
Rot. Bonds7

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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide (PubChem CID 146186273) has the molecular formula C29H27N9O3 and a molecular weight of 549.60 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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide
PubChem CID146186273
Molecular FormulaC29H27N9O3
Molecular Weight549.60 g/mol
Exact Mass549.22
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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide
SMILESCC(C(=O)NCc1cccc(C2(O)CCC2)n1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C29H27N9O3/c1-28(18-8-3-2-4-9-18,26(39)31-16-19-10-5-12-22(33-19)29(40)13-7-14-29)38-25-20(17-32-38)24-34-23(21-11-6-15-41-21)36-37(24)27(30)35-25/h2-6,8-12,15,17,40H,7,13-14,16H2,1H3,(H2,30,35)(H,31,39)
InChIKeyPOLFGBWMBKHFPA-UHFFFAOYSA-N
XLogP3.16
TPSA162.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide (CID 146186273) 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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide is CC(C(=O)NCc1cccc(C2(O)CCC2)n1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide?
The InChIKey is POLFGBWMBKHFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O3/c1-28(18-8-3-2-4-9-18,26(39)31-16-19-10-5-12-22(33-19)29(40)13-7-14-29)38-25-20(17-32-38)24-34-23(21-11-6-15-41-21)36-37(24)27(30)35-25/h2-6,8-12,15,17,40H,7,13-14,16H2,1H3,(H2,30,35)(H,31,39).
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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide has a molecular weight of 549.60 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]-2-phenylpropanamide is sourced from PubChem (CID 146186273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).