1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C45H57N9O12 — CID 71745802

IUPAC1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCN1CC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)N(CCCN)CC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)N(CCCN)CC(=O)N(Cc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C45H57N9O12/c46-10-1-13-49-22-43(58)53(20-32-5-8-35-38(17-32)65-29-62-35)26-41(56)51(15-3-12-48)24-45(60)54(21-33-6-9-36-39(18-33)66-30-63-36)27-42(57)50(14-2-11-47)23-44(59)52(25-40(49)55)19-31-4-7-34-37(16-31)64-28-61-34/h4-9,16-18H,1-3,10-15,19-30,46-48H2
InChIKeyGJVWONPMBDKRHI-UHFFFAOYSA-N
MW916.00 g/mol
LogP-0.20
Rot. Bonds15

About 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 71745802) has the molecular formula C45H57N9O12 and a molecular weight of 916.00 g/mol. Its IUPAC name is 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID71745802
Molecular FormulaC45H57N9O12
Molecular Weight916.00 g/mol
Exact Mass915.41
IUPAC Name1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCN1CC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)N(CCCN)CC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)N(CCCN)CC(=O)N(Cc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C45H57N9O12/c46-10-1-13-49-22-43(58)53(20-32-5-8-35-38(17-32)65-29-62-35)26-41(56)51(15-3-12-48)24-45(60)54(21-33-6-9-36-39(18-33)66-30-63-36)27-42(57)50(14-2-11-47)23-44(59)52(25-40(49)55)19-31-4-7-34-37(16-31)64-28-61-34/h4-9,16-18H,1-3,10-15,19-30,46-48H2
InChIKeyGJVWONPMBDKRHI-UHFFFAOYSA-N
XLogP-0.20
TPSA255.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.00
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71746155
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745000
1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 90445256
4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide
CID 70451371
1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 46228486
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
CID 77080701
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278

Frequently Asked Questions

What is the IUPAC name of 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 71745802) is 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is NCCCN1CC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)N(CCCN)CC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)N(CCCN)CC(=O)N(Cc2ccc3c(c2)OCO3)CC1=O.
What is the InChIKey of 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is GJVWONPMBDKRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N9O12/c46-10-1-13-49-22-43(58)53(20-32-5-8-35-38(17-32)65-29-62-35)26-41(56)51(15-3-12-48)24-45(60)54(21-33-6-9-36-39(18-33)66-30-63-36)27-42(57)50(14-2-11-47)23-44(59)52(25-40(49)55)19-31-4-7-34-37(16-31)64-28-61-34/h4-9,16-18H,1-3,10-15,19-30,46-48H2.
What are the key properties of 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 916.00 g/mol, XLogP of -0.20, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 71745802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).