(1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C36H41N5O3 — CID 118687086

IUPAC(1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESC=N/C(C)=C(\N=C)C(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1
InChIInChI=1S/C36H41N5O3/c1-23-27(14-13-26-20-40(17-15-29(23)26)25(3)34(38-5)24(2)37-4)22-44-32-11-7-6-9-30(32)31-10-8-12-33(39-31)41-18-16-36(35(42)43)19-28(36)21-41/h6-14,25,28H,4-5,15-22H2,1-3H3,(H,42,43)/b34-24-/t25?,28-,36+/m0/s1
InChIKeyBTSGLKOMRGZDTP-WVSXEVCTSA-N
MW591.76 g/mol
LogP6.32
Rot. Bonds10

About (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118687086) has the molecular formula C36H41N5O3 and a molecular weight of 591.76 g/mol. Its IUPAC name is (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118687086
Molecular FormulaC36H41N5O3
Molecular Weight591.76 g/mol
Exact Mass591.32
IUPAC Name(1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESC=N/C(C)=C(\N=C)C(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1
InChIInChI=1S/C36H41N5O3/c1-23-27(14-13-26-20-40(17-15-29(23)26)25(3)34(38-5)24(2)37-4)22-44-32-11-7-6-9-30(32)31-10-8-12-33(39-31)41-18-16-36(35(42)43)19-28(36)21-41/h6-14,25,28H,4-5,15-22H2,1-3H3,(H,42,43)/b34-24-/t25?,28-,36+/m0/s1
InChIKeyBTSGLKOMRGZDTP-WVSXEVCTSA-N
XLogP6.32
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118687086) is (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is C=N/C(C)=C(\N=C)C(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1.
What is the InChIKey of (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is BTSGLKOMRGZDTP-WVSXEVCTSA-N. The full InChI is InChI=1S/C36H41N5O3/c1-23-27(14-13-26-20-40(17-15-29(23)26)25(3)34(38-5)24(2)37-4)22-44-32-11-7-6-9-30(32)31-10-8-12-33(39-31)41-18-16-36(35(42)43)19-28(36)21-41/h6-14,25,28H,4-5,15-22H2,1-3H3,(H,42,43)/b34-24-/t25?,28-,36+/m0/s1.
What are the key properties of (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 591.76 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118687086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).