10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C19H15N7O3 — CID 21220572

IUPAC10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12
InChIInChI=1S/C19H15N7O3/c20-19-23-17-12(18-22-16(24-26(18)19)14-2-1-7-27-14)9-21-25(17)6-5-11-3-4-13-15(8-11)29-10-28-13/h1-4,7-9H,5-6,10H2,(H2,20,23)
InChIKeySDAKDJXVXXIFCV-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.29
Rot. Bonds4

About 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 21220572) has the molecular formula C19H15N7O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID21220572
Molecular FormulaC19H15N7O3
Molecular Weight389.38 g/mol
Exact Mass389.12
IUPAC Name10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12
InChIInChI=1S/C19H15N7O3/c20-19-23-17-12(18-22-16(24-26(18)19)14-2-1-7-27-14)9-21-25(17)6-5-11-3-4-13-15(8-11)29-10-28-13/h1-4,7-9H,5-6,10H2,(H2,20,23)
InChIKeySDAKDJXVXXIFCV-UHFFFAOYSA-N
XLogP2.29
TPSA118.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Related Compounds

4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 44568291
4-(furan-2-yl)-10-[2-(2-morpholin-4-ylquinolin-6-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 44568403
4-(furan-2-yl)-10-[2-[6-(2H-tetrazol-5-yl)-3-pyridinyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146271132
10-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10126504
1-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperidin-4-one
CID 21363908
10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 54581663
3-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid
CID 146467788
2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid
CID 11015572
11-(furan-2-yl)-5-(2-phenylethyl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
CID 153187767
10-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10150788
11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-amine
CID 57391694
3-[[1-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol
CID 20785217

Frequently Asked Questions

What is the IUPAC name of 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 21220572) is 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12.
What is the InChIKey of 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is SDAKDJXVXXIFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O3/c20-19-23-17-12(18-22-16(24-26(18)19)14-2-1-7-27-14)9-21-25(17)6-5-11-3-4-13-15(8-11)29-10-28-13/h1-4,7-9H,5-6,10H2,(H2,20,23).
What are the key properties of 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 389.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 21220572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).