(2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide

C26H23N9O3 — CID 150672752

IUPAC(2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide
SMILESCOc1cccnc1CNC(=O)[C@@](C)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C26H23N9O3/c1-26(16-8-4-3-5-9-16,24(36)29-15-18-19(37-2)10-6-12-28-18)35-23-17(14-30-35)22-31-21(20-11-7-13-38-20)33-34(22)25(27)32-23/h3-14H,15H2,1-2H3,(H2,27,32)(H,29,36)/t26-/m1/s1
InChIKeyJGFJMSDYFIYYNU-AREMUKBSSA-N
MW509.53 g/mol
LogP2.80
Rot. Bonds7

About (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide

(2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide (PubChem CID 150672752) has the molecular formula C26H23N9O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide
PubChem CID150672752
Molecular FormulaC26H23N9O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name(2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide
SMILESCOc1cccnc1CNC(=O)[C@@](C)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C26H23N9O3/c1-26(16-8-4-3-5-9-16,24(36)29-15-18-19(37-2)10-6-12-28-18)35-23-17(14-30-35)22-31-21(20-11-7-13-38-20)33-34(22)25(27)32-23/h3-14H,15H2,1-2H3,(H2,27,32)(H,29,36)/t26-/m1/s1
InChIKeyJGFJMSDYFIYYNU-AREMUKBSSA-N
XLogP2.80
TPSA151.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide with MolForge

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Related Compounds

(2R)-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-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide
CID 151426026
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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 157022609
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-methyl-2-pyridinyl)methyl]-2-phenylpropanamide
CID 151772486
methyl 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]-2-(2-methoxyphenyl)propanoate
CID 146327768
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]-2-(4-methoxyphenyl)propanoic acid
CID 146186389
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-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide
CID 155757734
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-[(1S,2R)-2-hydroxycyclohexyl]-2-phenylpropanamide
CID 151465576
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-[(1S,3R)-3-hydroxycyclohexyl]-2-phenylpropanamide
CID 150310785
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-(3-hydroxycyclohexyl)-2-phenylpropanamide
CID 150310784
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-[(3R)-oxan-3-yl]-2-phenylpropanamide
CID 155757753
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-(4-hydroxycycloheptyl)-2-phenylpropanamide
CID 146186381
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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 146327727

Frequently Asked Questions

What is the IUPAC name of (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide?
The IUPAC name of (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide (CID 150672752) is (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide.
What is the SMILES notation for (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide?
The canonical SMILES for (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide is COc1cccnc1CNC(=O)[C@@](C)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide?
The InChIKey is JGFJMSDYFIYYNU-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23N9O3/c1-26(16-8-4-3-5-9-16,24(36)29-15-18-19(37-2)10-6-12-28-18)35-23-17(14-30-35)22-31-21(20-11-7-13-38-20)33-34(22)25(27)32-23/h3-14H,15H2,1-2H3,(H2,27,32)(H,29,36)/t26-/m1/s1.
What are the key properties of (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide?
(2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide has a molecular weight of 509.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide is sourced from PubChem (CID 150672752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).