20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C26H29N3O6 — CID 45027849

IUPAC20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n(CCCNCCCCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C26H29N3O6/c1-32-19-10-15-18(13-20(19)33-2)26(31)29(9-5-8-28-7-4-3-6-27)24-16-11-21-22(35-14-34-21)12-17(16)25(30)23(15)24/h10-13,28H,3-9,14,27H2,1-2H3
InChIKeyWNINUKBKHKQUNT-UHFFFAOYSA-N
MW479.53 g/mol
LogP2.68
Rot. Bonds10

About 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 45027849) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

Compound Name20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
PubChem CID45027849
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n(CCCNCCCCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C26H29N3O6/c1-32-19-10-15-18(13-20(19)33-2)26(31)29(9-5-8-28-7-4-3-6-27)24-16-11-21-22(35-14-34-21)12-17(16)25(30)23(15)24/h10-13,28H,3-9,14,27H2,1-2H3
InChIKeyWNINUKBKHKQUNT-UHFFFAOYSA-N
XLogP2.68
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The IUPAC name of 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 45027849) is 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.
What is the SMILES notation for 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The canonical SMILES for 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is COc1cc2c3c(n(CCCNCCCCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.
What is the InChIKey of 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The InChIKey is WNINUKBKHKQUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-32-19-10-15-18(13-20(19)33-2)26(31)29(9-5-8-28-7-4-3-6-27)24-16-11-21-22(35-14-34-21)12-17(16)25(30)23(15)24/h10-13,28H,3-9,14,27H2,1-2H3.
What are the key properties of 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 479.53 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 45027849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).