N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine

C25H26N4O — CID 15360568

IUPACN-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc2c(ccc3c2[nH]c2c4ccccc4nc(NCCCN(C)C)c32)c1
InChIInChI=1S/C25H26N4O/c1-29(2)14-6-13-26-25-22-20-11-9-16-15-17(30-3)10-12-18(16)23(20)28-24(22)19-7-4-5-8-21(19)27-25/h4-5,7-12,15,28H,6,13-14H2,1-3H3,(H,26,27)
InChIKeyGDEUZHXVKFARAU-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.39
Rot. Bonds6

About N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine

N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 15360568) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID15360568
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC NameN-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc2c(ccc3c2[nH]c2c4ccccc4nc(NCCCN(C)C)c32)c1
InChIInChI=1S/C25H26N4O/c1-29(2)14-6-13-26-25-22-20-11-9-16-15-17(30-3)10-12-18(16)23(20)28-24(22)19-7-4-5-8-21(19)27-25/h4-5,7-12,15,28H,6,13-14H2,1-3H3,(H,26,27)
InChIKeyGDEUZHXVKFARAU-UHFFFAOYSA-N
XLogP5.39
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine (CID 15360568) is N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine is COc1ccc2c(ccc3c2[nH]c2c4ccccc4nc(NCCCN(C)C)c32)c1.
What is the InChIKey of N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is GDEUZHXVKFARAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-29(2)14-6-13-26-25-22-20-11-9-16-15-17(30-3)10-12-18(16)23(20)28-24(22)19-7-4-5-8-21(19)27-25/h4-5,7-12,15,28H,6,13-14H2,1-3H3,(H,26,27).
What are the key properties of N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 398.51 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 15360568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).