[3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate

C45H46N2O7 — CID 163070127

IUPAC[3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
SMILESCOc1cc(C2Oc3c(ccc4c3C3(CCC(C(CCc5ccccc5)c5ccc(N)nc5)C3)Cc3cc(O)cc(OC)c3-4)C2COC(C)=O)ccc1O
InChIInChI=1S/C45H46N2O7/c1-26(48)53-25-36-34-13-14-35-41-31(19-32(49)21-39(41)52-3)23-45(42(35)44(34)54-43(36)28-10-15-37(50)38(20-28)51-2)18-17-29(22-45)33(30-11-16-40(46)47-24-30)12-9-27-7-5-4-6-8-27/h4-8,10-11,13-16,19-21,24,29,33,36,43,49-50H,9,12,17-18,22-23,25H2,1-3H3,(H2,46,47)
InChIKeyVNDGKDXWZLYSMT-UHFFFAOYSA-N
MW726.87 g/mol
LogP8.55
Rot. Bonds10

About [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate

[3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate (PubChem CID 163070127) has the molecular formula C45H46N2O7 and a molecular weight of 726.87 g/mol. Its IUPAC name is [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate.

Molecular Properties

Compound Name[3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
PubChem CID163070127
Molecular FormulaC45H46N2O7
Molecular Weight726.87 g/mol
Exact Mass726.33
IUPAC Name[3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
SMILESCOc1cc(C2Oc3c(ccc4c3C3(CCC(C(CCc5ccccc5)c5ccc(N)nc5)C3)Cc3cc(O)cc(OC)c3-4)C2COC(C)=O)ccc1O
InChIInChI=1S/C45H46N2O7/c1-26(48)53-25-36-34-13-14-35-41-31(19-32(49)21-39(41)52-3)23-45(42(35)44(34)54-43(36)28-10-15-37(50)38(20-28)51-2)18-17-29(22-45)33(30-11-16-40(46)47-24-30)12-9-27-7-5-4-6-8-27/h4-8,10-11,13-16,19-21,24,29,33,36,43,49-50H,9,12,17-18,22-23,25H2,1-3H3,(H2,46,47)
InChIKeyVNDGKDXWZLYSMT-UHFFFAOYSA-N
XLogP8.55
TPSA133.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
CID 163169676
CID 162831602
CID 162831602
[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
CID 163087190
[3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
CID 163121838
[(1S,4R,5R,21S,36R)-9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(3-methylbutylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
CID 162809667
[9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
CID 162792302
[9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
CID 162893689
[9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
CID 162800634
[(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
CID 162852936
[(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate
CID 162792423
[9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate
CID 162792421
[(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
CID 163164852

Frequently Asked Questions

What is the IUPAC name of [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?
The IUPAC name of [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate (CID 163070127) is [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate.
What is the SMILES notation for [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?
The canonical SMILES for [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate is COc1cc(C2Oc3c(ccc4c3C3(CCC(C(CCc5ccccc5)c5ccc(N)nc5)C3)Cc3cc(O)cc(OC)c3-4)C2COC(C)=O)ccc1O.
What is the InChIKey of [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?
The InChIKey is VNDGKDXWZLYSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O7/c1-26(48)53-25-36-34-13-14-35-41-31(19-32(49)21-39(41)52-3)23-45(42(35)44(34)54-43(36)28-10-15-37(50)38(20-28)51-2)18-17-29(22-45)33(30-11-16-40(46)47-24-30)12-9-27-7-5-4-6-8-27/h4-8,10-11,13-16,19-21,24,29,33,36,43,49-50H,9,12,17-18,22-23,25H2,1-3H3,(H2,46,47).
What are the key properties of [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?
[3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate has a molecular weight of 726.87 g/mol, XLogP of 8.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate is sourced from PubChem (CID 163070127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).