3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine

C27H28N4O2 — CID 4970781

IUPAC3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine
SMILES[H]/N=c1/c2c(ncn1CCCN(C)C)Oc1c(ccc3ccccc13)C2c1ccc(OC)cc1
InChIInChI=1S/C27H28N4O2/c1-30(2)15-6-16-31-17-29-27-24(26(31)28)23(19-9-12-20(32-3)13-10-19)22-14-11-18-7-4-5-8-21(18)25(22)33-27/h4-5,7-14,17,23,28H,6,15-16H2,1-3H3/b28-26-
InChIKeyTVZWPPUCJIAREL-SGEDCAFJSA-N
MW440.55 g/mol
LogP4.76
Rot. Bonds6

About 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine

3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine (PubChem CID 4970781) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine
PubChem CID4970781
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine
SMILES[H]/N=c1/c2c(ncn1CCCN(C)C)Oc1c(ccc3ccccc13)C2c1ccc(OC)cc1
InChIInChI=1S/C27H28N4O2/c1-30(2)15-6-16-31-17-29-27-24(26(31)28)23(19-9-12-20(32-3)13-10-19)22-14-11-18-7-4-5-8-21(18)25(22)33-27/h4-5,7-14,17,23,28H,6,15-16H2,1-3H3/b28-26-
InChIKeyTVZWPPUCJIAREL-SGEDCAFJSA-N
XLogP4.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine (CID 4970781) is 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine is [H]/N=c1/c2c(ncn1CCCN(C)C)Oc1c(ccc3ccccc13)C2c1ccc(OC)cc1.
What is the InChIKey of 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is TVZWPPUCJIAREL-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-30(2)15-6-16-31-17-29-27-24(26(31)28)23(19-9-12-20(32-3)13-10-19)22-14-11-18-7-4-5-8-21(18)25(22)33-27/h4-5,7-14,17,23,28H,6,15-16H2,1-3H3/b28-26-.
What are the key properties of 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine?
3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 440.55 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 4970781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).