7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine

C30H32N8O — CID 138712432

IUPAC7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1
InChIInChI=1S/C30H32N8O/c31-28-15-26(29-30(34-28)36-37-35-29)25-9-10-32-23-13-21(11-19-5-2-1-3-6-19)27(14-23)39-24-8-4-7-20(12-24)17-38-18-22(25)16-33-38/h1-8,12,15-16,18,21,23,25,27,32H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25-,27+/m0/s1
InChIKeyAZDBWGCCPWIFEF-NTYBTQPHSA-N
MW520.64 g/mol
LogP4.07
Rot. Bonds3

About 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 138712432) has the molecular formula C30H32N8O and a molecular weight of 520.64 g/mol. Its IUPAC name is 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID138712432
Molecular FormulaC30H32N8O
Molecular Weight520.64 g/mol
Exact Mass520.27
IUPAC Name7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1
InChIInChI=1S/C30H32N8O/c31-28-15-26(29-30(34-28)36-37-35-29)25-9-10-32-23-13-21(11-19-5-2-1-3-6-19)27(14-23)39-24-8-4-7-20(12-24)17-38-18-22(25)16-33-38/h1-8,12,15-16,18,21,23,25,27,32H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25-,27+/m0/s1
InChIKeyAZDBWGCCPWIFEF-NTYBTQPHSA-N
XLogP4.07
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-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-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 138712432) is 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc3cccc(c3)Cn3cc2cn3)c2n[nH]nc2n1.
What is the InChIKey of 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is AZDBWGCCPWIFEF-NTYBTQPHSA-N. The full InChI is InChI=1S/C30H32N8O/c31-28-15-26(29-30(34-28)36-37-35-29)25-9-10-32-23-13-21(11-19-5-2-1-3-6-19)27(14-23)39-24-8-4-7-20(12-24)17-38-18-22(25)16-33-38/h1-8,12,15-16,18,21,23,25,27,32H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25-,27+/m0/s1.
What are the key properties of 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 520.64 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S,6S,10S)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.13,6.111,14]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 138712432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).