2-(13-imino-11-phenyl-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-dimethylethanamine

C25H24N4O — CID 4971787

IUPAC2-(13-imino-11-phenyl-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-dimethylethanamine
SMILES[H]/N=c1/c2c(ncn1CCN(C)C)Oc1c(ccc3ccccc13)C2c1ccccc1
InChIInChI=1S/C25H24N4O/c1-28(2)14-15-29-16-27-25-22(24(29)26)21(18-9-4-3-5-10-18)20-13-12-17-8-6-7-11-19(17)23(20)30-25/h3-13,16,21,26H,14-15H2,1-2H3/b26-24-
InChIKeyJMVPGTMDXJCBNX-LCUIJRPUSA-N
MW396.49 g/mol
LogP4.36
Rot. Bonds4

About 2-(13-imino-11-phenyl-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-dimethylethanamine

2-(13-imino-11-phenyl-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-dimethylethanamine (PubChem CID 4971787) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(13-imino-11-phenyl-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-dimethylethanamine.

Molecular Properties

Compound Name2-(13-imino-11-phenyl-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-dimethylethanamine
PubChem CID4971787
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-(13-imino-11-phenyl-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-dimethylethanamine
SMILES[H]/N=c1/c2c(ncn1CCN(C)C)Oc1c(ccc3ccccc13)C2c1ccccc1
InChIInChI=1S/C25H24N4O/c1-28(2)14-15-29-16-27-25-22(24(29)26)21(18-9-4-3-5-10-18)20-13-12-17-8-6-7-11-19(17)23(20)30-25/h3-13,16,21,26H,14-15H2,1-2H3/b26-24-
InChIKeyJMVPGTMDXJCBNX-LCUIJRPUSA-N
XLogP4.36
TPSA54.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(13-imino-11-phenyl-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-dimethylethanamine with MolForge

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Related Compounds

2-[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-dimethylethanamine
CID 4974258
2-[11-(furan-2-yl)-13-imino-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-dimethylethanamine
CID 4898735
3-[(11R)-13-imino-11-phenyl-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]propan-1-ol
CID 98118963
2-[(11S)-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]ethanol
CID 98169230
(11R)-14-(furan-2-ylmethyl)-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-13-imine
CID 98171155
3-(16-imino-18-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl)propan-1-ol
CID 4556252
3-[2-(dimethylamino)ethyl]-4-imino-5-pyridin-3-yl-5H-chromeno[2,3-d]pyrimidin-8-ol
CID 4970536
N,N-diethyl-2-(16-imino-18-pyridin-3-yl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl)ethanamine
CID 4899703
(5S)-3-(2-hydroxyethyl)-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol
CID 98173173
(2S)-6-naphthalen-1-yl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40816945
6-(2-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3995656
(2S)-6-benzyl-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40814369

Frequently Asked Questions

What is the IUPAC name of 2-(13-imino-11-phenyl-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-dimethylethanamine?
The IUPAC name of 2-(13-imino-11-phenyl-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-dimethylethanamine (CID 4971787) is 2-(13-imino-11-phenyl-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-dimethylethanamine.
What is the SMILES notation for 2-(13-imino-11-phenyl-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-dimethylethanamine?
The canonical SMILES for 2-(13-imino-11-phenyl-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-dimethylethanamine is [H]/N=c1/c2c(ncn1CCN(C)C)Oc1c(ccc3ccccc13)C2c1ccccc1.
What is the InChIKey of 2-(13-imino-11-phenyl-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-dimethylethanamine?
The InChIKey is JMVPGTMDXJCBNX-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H24N4O/c1-28(2)14-15-29-16-27-25-22(24(29)26)21(18-9-4-3-5-10-18)20-13-12-17-8-6-7-11-19(17)23(20)30-25/h3-13,16,21,26H,14-15H2,1-2H3/b26-24-.
What are the key properties of 2-(13-imino-11-phenyl-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-dimethylethanamine?
2-(13-imino-11-phenyl-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-dimethylethanamine has a molecular weight of 396.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-imino-11-phenyl-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-dimethylethanamine is sourced from PubChem (CID 4971787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).