7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine

C30H36N6O4 — CID 137457611

IUPAC7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine
SMILESCC(C)Nc1ccc(N(c2ccc3c(n2)OC(C(C)(C)Nc2ccc4c(n2)CCO4)CO3)C(C)C)c2ocnc12
InChIInChI=1S/C30H36N6O4/c1-17(2)32-20-7-8-21(28-27(20)31-16-39-28)36(18(3)4)26-12-10-23-29(34-26)40-24(15-38-23)30(5,6)35-25-11-9-22-19(33-25)13-14-37-22/h7-12,16-18,24,32H,13-15H2,1-6H3,(H,33,35)
InChIKeyAXWOTILDXHMUBF-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.95
Rot. Bonds8

About 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine

7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine (PubChem CID 137457611) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine.

Molecular Properties

Compound Name7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine
PubChem CID137457611
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine
SMILESCC(C)Nc1ccc(N(c2ccc3c(n2)OC(C(C)(C)Nc2ccc4c(n2)CCO4)CO3)C(C)C)c2ocnc12
InChIInChI=1S/C30H36N6O4/c1-17(2)32-20-7-8-21(28-27(20)31-16-39-28)36(18(3)4)26-12-10-23-29(34-26)40-24(15-38-23)30(5,6)35-25-11-9-22-19(33-25)13-14-37-22/h7-12,16-18,24,32H,13-15H2,1-6H3,(H,33,35)
InChIKeyAXWOTILDXHMUBF-UHFFFAOYSA-N
XLogP5.95
TPSA106.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine?
The IUPAC name of 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine (CID 137457611) is 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine.
What is the SMILES notation for 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine?
The canonical SMILES for 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine is CC(C)Nc1ccc(N(c2ccc3c(n2)OC(C(C)(C)Nc2ccc4c(n2)CCO4)CO3)C(C)C)c2ocnc12.
What is the InChIKey of 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine?
The InChIKey is AXWOTILDXHMUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-17(2)32-20-7-8-21(28-27(20)31-16-39-28)36(18(3)4)26-12-10-23-29(34-26)40-24(15-38-23)30(5,6)35-25-11-9-22-19(33-25)13-14-37-22/h7-12,16-18,24,32H,13-15H2,1-6H3,(H,33,35).
What are the key properties of 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine?
7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine has a molecular weight of 544.66 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[3-[2-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)propan-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-4-N,7-N-di(propan-2-yl)-1,3-benzoxazole-4,7-diamine is sourced from PubChem (CID 137457611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).