2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

C46H67N3O5 — CID 162823909

IUPAC2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(C=CC=C(CO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1CC=C(C)CNC(CCNC)Cc2cccc(c2)C1
InChIInChI=1S/C46H67N3O5/c1-31-12-13-37(25-34-9-7-10-35(24-34)26-40(49-28-31)17-21-47-4)32(2)8-6-11-39(30-52)41-16-19-46(44(41)53)43-36(18-23-50)14-15-38(42(43)33(3)29-51)27-45(46,54)20-22-48-5/h6-12,14-15,24,29,36-38,40-41,43-44,47-50,52-54H,2,13,16-23,25-28,30H2,1,3-5H3
InChIKeyNZLFICIELOCPBF-UHFFFAOYSA-N
MW742.06 g/mol
LogP5.15
Rot. Bonds14

About 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal

2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (PubChem CID 162823909) has the molecular formula C46H67N3O5 and a molecular weight of 742.06 g/mol. Its IUPAC name is 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.

Molecular Properties

Compound Name2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
PubChem CID162823909
Molecular FormulaC46H67N3O5
Molecular Weight742.06 g/mol
Exact Mass741.51
IUPAC Name2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal
SMILESC=C(C=CC=C(CO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1CC=C(C)CNC(CCNC)Cc2cccc(c2)C1
InChIInChI=1S/C46H67N3O5/c1-31-12-13-37(25-34-9-7-10-35(24-34)26-40(49-28-31)17-21-47-4)32(2)8-6-11-39(30-52)41-16-19-46(44(41)53)43-36(18-23-50)14-15-38(42(43)33(3)29-51)27-45(46,54)20-22-48-5/h6-12,14-15,24,29,36-38,40-41,43-44,47-50,52-54H,2,13,16-23,25-28,30H2,1,3-5H3
InChIKeyNZLFICIELOCPBF-UHFFFAOYSA-N
XLogP5.15
TPSA134.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.06
LogP ≤ 55.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The IUPAC name of 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal (CID 162823909) is 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal.
What is the SMILES notation for 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The canonical SMILES for 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is C=C(C=CC=C(CO)C1CCC2(C1O)C1C(=C(C)C=O)C(C=CC1CCO)CC2(O)CCNC)C1CC=C(C)CNC(CCNC)Cc2cccc(c2)C1.
What is the InChIKey of 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
The InChIKey is NZLFICIELOCPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67N3O5/c1-31-12-13-37(25-34-9-7-10-35(24-34)26-40(49-28-31)17-21-47-4)32(2)8-6-11-39(30-52)41-16-19-46(44(41)53)43-36(18-23-50)14-15-38(42(43)33(3)29-51)27-45(46,54)20-22-48-5/h6-12,14-15,24,29,36-38,40-41,43-44,47-50,52-54H,2,13,16-23,25-28,30H2,1,3-5H3.
What are the key properties of 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal?
2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal has a molecular weight of 742.06 g/mol, XLogP of 5.15, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2',7-dihydroxy-4-(2-hydroxyethyl)-3'-[1-hydroxy-6-[6-methyl-3-[2-(methylamino)ethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),6,11(15),12-tetraen-9-yl]hepta-2,4,6-trien-2-yl]-7-[2-(methylamino)ethyl]spiro[bicyclo[3.3.1]non-2-ene-6,1'-cyclopentane]-9-ylidene]propanal is sourced from PubChem (CID 162823909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).