(2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

C35H45N3O5 — CID 146351059

IUPAC(2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESC=C(C)/C(OCc1cc(C)c2c(c1)CCN([C@@H]1CCOC1)C2)=C(\C=C/C)c1cccc(N2CC[C@@H](C(=O)O)[C@H]2COC)n1
InChIInChI=1S/C35H45N3O5/c1-6-8-28(31-9-7-10-33(36-31)38-15-12-29(35(39)40)32(38)22-41-5)34(23(2)3)43-20-25-17-24(4)30-19-37(14-11-26(30)18-25)27-13-16-42-21-27/h6-10,17-18,27,29,32H,2,11-16,19-22H2,1,3-5H3,(H,39,40)/b8-6-,34-28-/t27-,29-,32-/m1/s1
InChIKeyAEPOCQTVFBJJQA-FHBPGKOWSA-N
MW587.76 g/mol
LogP5.54
Rot. Bonds11

About (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

(2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 146351059) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID146351059
Molecular FormulaC35H45N3O5
Molecular Weight587.76 g/mol
Exact Mass587.34
IUPAC Name(2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESC=C(C)/C(OCc1cc(C)c2c(c1)CCN([C@@H]1CCOC1)C2)=C(\C=C/C)c1cccc(N2CC[C@@H](C(=O)O)[C@H]2COC)n1
InChIInChI=1S/C35H45N3O5/c1-6-8-28(31-9-7-10-33(36-31)38-15-12-29(35(39)40)32(38)22-41-5)34(23(2)3)43-20-25-17-24(4)30-19-37(14-11-26(30)18-25)27-13-16-42-21-27/h6-10,17-18,27,29,32H,2,11-16,19-22H2,1,3-5H3,(H,39,40)/b8-6-,34-28-/t27-,29-,32-/m1/s1
InChIKeyAEPOCQTVFBJJQA-FHBPGKOWSA-N
XLogP5.54
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 146351059) is (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is C=C(C)/C(OCc1cc(C)c2c(c1)CCN([C@@H]1CCOC1)C2)=C(\C=C/C)c1cccc(N2CC[C@@H](C(=O)O)[C@H]2COC)n1.
What is the InChIKey of (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AEPOCQTVFBJJQA-FHBPGKOWSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-6-8-28(31-9-7-10-33(36-31)38-15-12-29(35(39)40)32(38)22-41-5)34(23(2)3)43-20-25-17-24(4)30-19-37(14-11-26(30)18-25)27-13-16-42-21-27/h6-10,17-18,27,29,32H,2,11-16,19-22H2,1,3-5H3,(H,39,40)/b8-6-,34-28-/t27-,29-,32-/m1/s1.
What are the key properties of (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 587.76 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(methoxymethyl)-1-[6-[(3Z,5Z)-2-methyl-3-[[8-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]hepta-1,3,5-trien-4-yl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146351059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).