7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine

C32H34N8O — CID 138712608

IUPAC7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C2CCNC34CCC(c5ccccc5)(CC3)[C@H](C4)Oc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1
InChIInChI=1S/C32H34N8O/c33-28-16-26(29-30(36-28)38-39-37-29)25-9-14-34-31-10-12-32(13-11-31,23-6-2-1-3-7-23)27(17-31)41-24-8-4-5-21(15-24)19-40-20-22(25)18-35-40/h1-8,15-16,18,20,25,27,34H,9-14,17,19H2,(H3,33,36,37,38,39)/t25?,27-,31?,32?/m0/s1
InChIKeyPHAMDGKRYLAXHV-FHSOZRLXSA-N
MW546.68 g/mol
LogP4.71
Rot. Bonds2

About 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 138712608) has the molecular formula C32H34N8O and a molecular weight of 546.68 g/mol. Its IUPAC name is 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID138712608
Molecular FormulaC32H34N8O
Molecular Weight546.68 g/mol
Exact Mass546.29
IUPAC Name7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C2CCNC34CCC(c5ccccc5)(CC3)[C@H](C4)Oc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1
InChIInChI=1S/C32H34N8O/c33-28-16-26(29-30(36-28)38-39-37-29)25-9-14-34-31-10-12-32(13-11-31,23-6-2-1-3-7-23)27(17-31)41-24-8-4-5-21(15-24)19-40-20-22(25)18-35-40/h1-8,15-16,18,20,25,27,34H,9-14,17,19H2,(H3,33,36,37,38,39)/t25?,27-,31?,32?/m0/s1
InChIKeyPHAMDGKRYLAXHV-FHSOZRLXSA-N
XLogP4.71
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 138712608) is 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C2CCNC34CCC(c5ccccc5)(CC3)[C@H](C4)Oc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1.
What is the InChIKey of 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is PHAMDGKRYLAXHV-FHSOZRLXSA-N. The full InChI is InChI=1S/C32H34N8O/c33-28-16-26(29-30(36-28)38-39-37-29)25-9-14-34-31-10-12-32(13-11-31,23-6-2-1-3-7-23)27(17-31)41-24-8-4-5-21(15-24)19-40-20-22(25)18-35-40/h1-8,15-16,18,20,25,27,34H,9-14,17,19H2,(H3,33,36,37,38,39)/t25?,27-,31?,32?/m0/s1.
What are the key properties of 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 546.68 g/mol, XLogP of 4.71, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(17S)-18-phenyl-16-oxa-2,8,9-triazapentacyclo[16.2.2.11,17.16,9.111,15]pentacosa-6(25),7,11(24),12,14-pentaen-5-yl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 138712608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).