3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol

C42H42N4O6 — CID 3779518

IUPAC3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/Cc3cccnc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/Cc3cccnc3)c2c1O
InChIInChI=1S/C42H42N4O6/c1-21(2)31-27-13-23(5)33(39(49)35(27)29(37(47)41(31)51)19-45-17-25-9-7-11-43-15-25)34-24(6)14-28-32(22(3)4)42(52)38(48)30(36(28)40(34)50)20-46-18-26-10-8-12-44-16-26/h7-16,19-22,47-52H,17-18H2,1-6H3/b45-19+,46-20+
InChIKeyAILIUVFTCQHFMY-DKFPTVNJSA-N
MW698.82 g/mol
LogP8.79
Rot. Bonds9

About 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol

3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol (PubChem CID 3779518) has the molecular formula C42H42N4O6 and a molecular weight of 698.82 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol.

Molecular Properties

Compound Name3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol
PubChem CID3779518
Molecular FormulaC42H42N4O6
Molecular Weight698.82 g/mol
Exact Mass698.31
IUPAC Name3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/Cc3cccnc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/Cc3cccnc3)c2c1O
InChIInChI=1S/C42H42N4O6/c1-21(2)31-27-13-23(5)33(39(49)35(27)29(37(47)41(31)51)19-45-17-25-9-7-11-43-15-25)34-24(6)14-28-32(22(3)4)42(52)38(48)30(36(28)40(34)50)20-46-18-26-10-8-12-44-16-26/h7-16,19-22,47-52H,17-18H2,1-6H3/b45-19+,46-20+
InChIKeyAILIUVFTCQHFMY-DKFPTVNJSA-N
XLogP8.79
TPSA171.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 58.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol?
The IUPAC name of 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol (CID 3779518) is 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol.
What is the SMILES notation for 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol?
The canonical SMILES for 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/Cc3cccnc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/Cc3cccnc3)c2c1O.
What is the InChIKey of 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol?
The InChIKey is AILIUVFTCQHFMY-DKFPTVNJSA-N. The full InChI is InChI=1S/C42H42N4O6/c1-21(2)31-27-13-23(5)33(39(49)35(27)29(37(47)41(31)51)19-45-17-25-9-7-11-43-15-25)34-24(6)14-28-32(22(3)4)42(52)38(48)30(36(28)40(34)50)20-46-18-26-10-8-12-44-16-26/h7-16,19-22,47-52H,17-18H2,1-6H3/b45-19+,46-20+.
What are the key properties of 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol?
3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol has a molecular weight of 698.82 g/mol, XLogP of 8.79, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(pyridin-3-ylmethyliminomethyl)naphthalen-2-yl]naphthalene-1,6,7-triol is sourced from PubChem (CID 3779518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).