methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate

C62H61N11O7 — CID 136707580

IUPACmethyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate
SMILESCCCCCCCc1c2nc(c(-c3ccc(C(=O)NCCCn4c(=O)c5cc6c(=O)n(CCCCCC(=O)OC)c(=O)c6cc5c4=O)cc3)c3ccc([nH]3)c(-c3nccn3C)c3nc(c(-c4nccn4C)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C62H61N11O7/c1-5-6-7-8-10-14-39-44-20-22-46(66-44)53(47-24-25-49(68-47)55(57-64-30-34-71(57)3)51-27-26-50(69-51)54(48-23-21-45(39)67-48)56-63-29-33-70(56)2)37-16-18-38(19-17-37)58(75)65-28-13-32-73-61(78)42-35-40-41(36-43(42)62(73)79)60(77)72(59(40)76)31-12-9-11-15-52(74)80-4/h16-27,29-30,33-36,67-68H,5-15,28,31-32H2,1-4H3,(H,65,75)/b44-39-,45-39-,53-46-,53-47-,54-48+,54-50+,55-49+,55-51+
InChIKeyRTXOVXGVKMVUTB-PXVVVDDOSA-N
MW1072.24 g/mol
LogP9.42
Rot. Bonds20

About methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate

methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate (PubChem CID 136707580) has the molecular formula C62H61N11O7 and a molecular weight of 1072.24 g/mol. Its IUPAC name is methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate
PubChem CID136707580
Molecular FormulaC62H61N11O7
Molecular Weight1072.24 g/mol
Exact Mass1071.48
IUPAC Namemethyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate
SMILESCCCCCCCc1c2nc(c(-c3ccc(C(=O)NCCCn4c(=O)c5cc6c(=O)n(CCCCCC(=O)OC)c(=O)c6cc5c4=O)cc3)c3ccc([nH]3)c(-c3nccn3C)c3nc(c(-c4nccn4C)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C62H61N11O7/c1-5-6-7-8-10-14-39-44-20-22-46(66-44)53(47-24-25-49(68-47)55(57-64-30-34-71(57)3)51-27-26-50(69-51)54(48-23-21-45(39)67-48)56-63-29-33-70(56)2)37-16-18-38(19-17-37)58(75)65-28-13-32-73-61(78)42-35-40-41(36-43(42)62(73)79)60(77)72(59(40)76)31-12-9-11-15-52(74)80-4/h16-27,29-30,33-36,67-68H,5-15,28,31-32H2,1-4H3,(H,65,75)/b44-39-,45-39-,53-46-,53-47-,54-48+,54-50+,55-49+,55-51+
InChIKeyRTXOVXGVKMVUTB-PXVVVDDOSA-N
XLogP9.42
TPSA226.54 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.24
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate with MolForge

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Related Compounds

ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 177495408
5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin
CID 136744063
N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135430515
N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135526929
4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane
CID 143961271
N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
CID 154926682
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
CID 136826851
CID 136826851
5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin
CID 136791490
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 11194197

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate?
The IUPAC name of methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate (CID 136707580) is methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate.
What is the SMILES notation for methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate?
The canonical SMILES for methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate is CCCCCCCc1c2nc(c(-c3ccc(C(=O)NCCCn4c(=O)c5cc6c(=O)n(CCCCCC(=O)OC)c(=O)c6cc5c4=O)cc3)c3ccc([nH]3)c(-c3nccn3C)c3nc(c(-c4nccn4C)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate?
The InChIKey is RTXOVXGVKMVUTB-PXVVVDDOSA-N. The full InChI is InChI=1S/C62H61N11O7/c1-5-6-7-8-10-14-39-44-20-22-46(66-44)53(47-24-25-49(68-47)55(57-64-30-34-71(57)3)51-27-26-50(69-51)54(48-23-21-45(39)67-48)56-63-29-33-70(56)2)37-16-18-38(19-17-37)58(75)65-28-13-32-73-61(78)42-35-40-41(36-43(42)62(73)79)60(77)72(59(40)76)31-12-9-11-15-52(74)80-4/h16-27,29-30,33-36,67-68H,5-15,28,31-32H2,1-4H3,(H,65,75)/b44-39-,45-39-,53-46-,53-47-,54-48+,54-50+,55-49+,55-51+.
What are the key properties of methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate?
methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate has a molecular weight of 1072.24 g/mol, XLogP of 9.42, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate is sourced from PubChem (CID 136707580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).