methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate

C41H48N4O4 — CID 174028564

IUPACmethyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate
SMILESC=C1Cn2c3c(C)c(CC)c2C=c2c(C)c(CC)c(n21)=Cc1c(C)c(CCC(=O)OC)c2n1CCn1c(c(C)c(CCC(=O)OC)c1=C2)=C3
InChIInChI=1S/C41H48N4O4/c1-10-28-24(4)34-18-32-26(6)30(12-14-40(46)48-8)37-21-38-31(13-15-41(47)49-9)27(7)33(43(38)17-16-42(32)37)19-39-29(11-2)25(5)35-20-36(28)44(34)22-23(3)45(35)39/h18-21H,3,10-17,22H2,1-2,4-9H3
InChIKeyLGJQFCCFLIHSCC-UHFFFAOYSA-N
MW660.86 g/mol
LogP3.59
Rot. Bonds8

About methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate

methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate (PubChem CID 174028564) has the molecular formula C41H48N4O4 and a molecular weight of 660.86 g/mol. Its IUPAC name is methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate
PubChem CID174028564
Molecular FormulaC41H48N4O4
Molecular Weight660.86 g/mol
Exact Mass660.37
IUPAC Namemethyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate
SMILESC=C1Cn2c3c(C)c(CC)c2C=c2c(C)c(CC)c(n21)=Cc1c(C)c(CCC(=O)OC)c2n1CCn1c(c(C)c(CCC(=O)OC)c1=C2)=C3
InChIInChI=1S/C41H48N4O4/c1-10-28-24(4)34-18-32-26(6)30(12-14-40(46)48-8)37-21-38-31(13-15-41(47)49-9)27(7)33(43(38)17-16-42(32)37)19-39-29(11-2)25(5)35-20-36(28)44(34)22-23(3)45(35)39/h18-21H,3,10-17,22H2,1-2,4-9H3
InChIKeyLGJQFCCFLIHSCC-UHFFFAOYSA-N
XLogP3.59
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.86
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate?
The IUPAC name of methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate (CID 174028564) is methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate?
The canonical SMILES for methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate is C=C1Cn2c3c(C)c(CC)c2C=c2c(C)c(CC)c(n21)=Cc1c(C)c(CCC(=O)OC)c2n1CCn1c(c(C)c(CCC(=O)OC)c1=C2)=C3.
What is the InChIKey of methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate?
The InChIKey is LGJQFCCFLIHSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O4/c1-10-28-24(4)34-18-32-26(6)30(12-14-40(46)48-8)37-21-38-31(13-15-41(47)49-9)27(7)33(43(38)17-16-42(32)37)19-39-29(11-2)25(5)35-20-36(28)44(34)22-23(3)45(35)39/h18-21H,3,10-17,22H2,1-2,4-9H3.
What are the key properties of methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate?
methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate has a molecular weight of 660.86 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8,16-diethyl-21-(3-methoxy-3-oxopropyl)-3,7,15,20-tetramethyl-12-methylidene-10,13,23,26-tetrazaheptacyclo[20.4.1.19,14.04,26.06,10.013,17.019,23]octacosa-1(27),2,4,6,8,14(28),15,17,19,21-decaen-2-yl]propanoate is sourced from PubChem (CID 174028564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).