(2S)-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-phenylacetamide

C28H25N9O3 — CID 146186245

IUPAC(2S)-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-phenylacetamide
SMILESNc1nc2c(cnn2[C@H](C(=O)NCc2cccc(C3(O)CCC3)n2)c2ccccc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C28H25N9O3/c29-27-34-25-19(24-33-23(35-37(24)27)20-10-5-14-40-20)16-31-36(25)22(17-7-2-1-3-8-17)26(38)30-15-18-9-4-11-21(32-18)28(39)12-6-13-28/h1-5,7-11,14,16,22,39H,6,12-13,15H2,(H2,29,34)(H,30,38)/t22-/m0/s1
InChIKeyQPSGBDKBAFAKHP-QFIPXVFZSA-N
MW535.57 g/mol
LogP2.99
Rot. Bonds7

About (2S)-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-phenylacetamide

(2S)-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-phenylacetamide (PubChem CID 146186245) has the molecular formula C28H25N9O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is (2S)-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-phenylacetamide.

Molecular Properties

Compound Name(2S)-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-phenylacetamide
PubChem CID146186245
Molecular FormulaC28H25N9O3
Molecular Weight535.57 g/mol
Exact Mass535.21
IUPAC Name(2S)-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-phenylacetamide
SMILESNc1nc2c(cnn2[C@H](C(=O)NCc2cccc(C3(O)CCC3)n2)c2ccccc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C28H25N9O3/c29-27-34-25-19(24-33-23(35-37(24)27)20-10-5-14-40-20)16-31-36(25)22(17-7-2-1-3-8-17)26(38)30-15-18-9-4-11-21(32-18)28(39)12-6-13-28/h1-5,7-11,14,16,22,39H,6,12-13,15H2,(H2,29,34)(H,30,38)/t22-/m0/s1
InChIKeyQPSGBDKBAFAKHP-QFIPXVFZSA-N
XLogP2.99
TPSA162.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-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-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-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-phenylacetamide?
The IUPAC name of (2S)-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-phenylacetamide (CID 146186245) is (2S)-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-phenylacetamide.
What is the SMILES notation for (2S)-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-phenylacetamide?
The canonical SMILES for (2S)-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-phenylacetamide is Nc1nc2c(cnn2[C@H](C(=O)NCc2cccc(C3(O)CCC3)n2)c2ccccc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of (2S)-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-phenylacetamide?
The InChIKey is QPSGBDKBAFAKHP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25N9O3/c29-27-34-25-19(24-33-23(35-37(24)27)20-10-5-14-40-20)16-31-36(25)22(17-7-2-1-3-8-17)26(38)30-15-18-9-4-11-21(32-18)28(39)12-6-13-28/h1-5,7-11,14,16,22,39H,6,12-13,15H2,(H2,29,34)(H,30,38)/t22-/m0/s1.
What are the key properties of (2S)-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-phenylacetamide?
(2S)-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-phenylacetamide has a molecular weight of 535.57 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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-phenylacetamide is sourced from PubChem (CID 146186245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).