(1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one

C21H26N8O2 — CID 151555372

IUPAC(1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one
SMILESCNc1nc2oc(-c3cccc([C@@H](N)C(=O)C(N)CCCN)c3)nc2c2c1ncn2C
InChIInChI=1S/C21H26N8O2/c1-25-19-15-17(29(2)10-26-15)16-21(28-19)31-20(27-16)12-6-3-5-11(9-12)14(24)18(30)13(23)7-4-8-22/h3,5-6,9-10,13-14H,4,7-8,22-24H2,1-2H3,(H,25,28)/t13?,14-/m1/s1
InChIKeyQBIWTRHVZJOUFD-ARLHGKGLSA-N
MW422.49 g/mol
LogP1.45
Rot. Bonds8

About (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one

(1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one (PubChem CID 151555372) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one.

Molecular Properties

Compound Name(1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one
PubChem CID151555372
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name(1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one
SMILESCNc1nc2oc(-c3cccc([C@@H](N)C(=O)C(N)CCCN)c3)nc2c2c1ncn2C
InChIInChI=1S/C21H26N8O2/c1-25-19-15-17(29(2)10-26-15)16-21(28-19)31-20(27-16)12-6-3-5-11(9-12)14(24)18(30)13(23)7-4-8-22/h3,5-6,9-10,13-14H,4,7-8,22-24H2,1-2H3,(H,25,28)/t13?,14-/m1/s1
InChIKeyQBIWTRHVZJOUFD-ARLHGKGLSA-N
XLogP1.45
TPSA163.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one?
The IUPAC name of (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one (CID 151555372) is (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one.
What is the SMILES notation for (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one?
The canonical SMILES for (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one is CNc1nc2oc(-c3cccc([C@@H](N)C(=O)C(N)CCCN)c3)nc2c2c1ncn2C.
What is the InChIKey of (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one?
The InChIKey is QBIWTRHVZJOUFD-ARLHGKGLSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-25-19-15-17(29(2)10-26-15)16-21(28-19)31-20(27-16)12-6-3-5-11(9-12)14(24)18(30)13(23)7-4-8-22/h3,5-6,9-10,13-14H,4,7-8,22-24H2,1-2H3,(H,25,28)/t13?,14-/m1/s1.
What are the key properties of (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one?
(1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one has a molecular weight of 422.49 g/mol, XLogP of 1.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,3,6-triamino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexan-2-one is sourced from PubChem (CID 151555372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).