(2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide

C28H28N8O3 — CID 126700325

IUPAC(2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cn2nnc3c(-c4nc5cc(N6CCC[C@H]6C(N)=O)cc6c5n4CCCO6)ccnc32)cc1
InChIInChI=1S/C28H28N8O3/c1-38-19-7-5-17(6-8-19)16-36-28-24(32-33-36)20(9-10-30-28)27-31-21-14-18(34-11-2-4-22(34)26(29)37)15-23-25(21)35(27)12-3-13-39-23/h5-10,14-15,22H,2-4,11-13,16H2,1H3,(H2,29,37)/t22-/m0/s1
InChIKeyVFISIJMPUSDJBP-QFIPXVFZSA-N
MW524.59 g/mol
LogP3.14
Rot. Bonds6

About (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide (PubChem CID 126700325) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide
PubChem CID126700325
Molecular FormulaC28H28N8O3
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name(2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cn2nnc3c(-c4nc5cc(N6CCC[C@H]6C(N)=O)cc6c5n4CCCO6)ccnc32)cc1
InChIInChI=1S/C28H28N8O3/c1-38-19-7-5-17(6-8-19)16-36-28-24(32-33-36)20(9-10-30-28)27-31-21-14-18(34-11-2-4-22(34)26(29)37)15-23-25(21)35(27)12-3-13-39-23/h5-10,14-15,22H,2-4,11-13,16H2,1H3,(H2,29,37)/t22-/m0/s1
InChIKeyVFISIJMPUSDJBP-QFIPXVFZSA-N
XLogP3.14
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide (CID 126700325) is (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide is COc1ccc(Cn2nnc3c(-c4nc5cc(N6CCC[C@H]6C(N)=O)cc6c5n4CCCO6)ccnc32)cc1.
What is the InChIKey of (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is VFISIJMPUSDJBP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-38-19-7-5-17(6-8-19)16-36-28-24(32-33-36)20(9-10-30-28)27-31-21-14-18(34-11-2-4-22(34)26(29)37)15-23-25(21)35(27)12-3-13-39-23/h5-10,14-15,22H,2-4,11-13,16H2,1H3,(H2,29,37)/t22-/m0/s1.
What are the key properties of (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-7-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126700325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).